7,7-dimethyl-5-(1-methylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]methanesulfonamide;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]-N-methylacetamide;5-ethyl-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;5-(1-ethylpiperidin-4-yl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-morpholin-4-yl-2-oxoethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

C141H171N29O10S — CID 162054082

IUPAC7,7-dimethyl-5-(1-methylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]methanesulfonamide;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]-N-methylacetamide;5-ethyl-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;5-(1-ethylpiperidin-4-yl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-morpholin-4-yl-2-oxoethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCC(=O)N(C)CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CC1(C)C(=O)N(CCNS(C)(=O)=O)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.CCCC1(CCC)C(=O)N(CC(=O)N2CCOCC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.CCN1CC(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CCN1CCC(N2C(=O)C(C)(C)c3cc4[nH]c5c(c4cc32)CCCc2cn[nH]c2-5)CC1.CN1CCC(N2C(=O)C(C)(C)c3cc4[nH]c5c(c4cc32)CCCc2cn[nH]c2-5)CC1
InChIInChI=1S/C28H35N5O3.C25H31N5O.C24H29N5O.C23H27N5O2.C21H25N5O3S.C20H24N4/c1-3-8-28(9-4-2)21-15-22-20(19-7-5-6-18-16-29-31-25(18)26(19)30-22)14-23(21)33(27(28)35)17-24(34)32-10-12-36-13-11-32;1-4-29-10-8-16(9-11-29)30-21-12-18-17-7-5-6-15-14-26-28-22(15)23(17)27-20(18)13-19(21)25(2,3)24(30)31;1-24(2)18-12-19-17(16-6-4-5-14-13-25-27-21(14)22(16)26-19)11-20(18)29(23(24)30)15-7-9-28(3)10-8-15;1-13(29)27(4)8-9-28-19-10-16-15-7-5-6-14-12-24-26-20(14)21(15)25-18(16)11-17(19)23(2,3)22(28)30;1-21(2)15-10-16-14(9-17(15)26(20(21)27)8-7-23-30(3,28)29)13-6-4-5-12-11-22-25-18(12)19(13)24-16;1-4-24-11-20(2,3)15-9-16-14(8-17(15)24)13-7-5-6-12-10-21-23-18(12)19(13)22-16/h14-16,30H,3-13,17H2,1-2H3,(H,29,31);12-14,16,27H,4-11H2,1-3H3,(H,26,28);11-13,15,26H,4-10H2,1-3H3,(H,25,27);10-12,25H,5-9H2,1-4H3,(H,24,26);9-11,23-24H,4-8H2,1-3H3,(H,22,25);8-10,22H,4-7,11H2,1-3H3,(H,21,23)
InChIKeyYYYCIWNKZPYSJO-UHFFFAOYSA-N
MW2464.18 g/mol
LogP21.54
Rot. Bonds17

About 7,7-dimethyl-5-(1-methylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]methanesulfonamide;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]-N-methylacetamide;5-ethyl-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;5-(1-ethylpiperidin-4-yl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-morpholin-4-yl-2-oxoethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

7,7-dimethyl-5-(1-methylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]methanesulfonamide;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]-N-methylacetamide;5-ethyl-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;5-(1-ethylpiperidin-4-yl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-morpholin-4-yl-2-oxoethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (PubChem CID 162054082) has the molecular formula C141H171N29O10S and a molecular weight of 2464.18 g/mol. Its IUPAC name is 7,7-dimethyl-5-(1-methylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]methanesulfonamide;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]-N-methylacetamide;5-ethyl-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;5-(1-ethylpiperidin-4-yl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-morpholin-4-yl-2-oxoethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.

Molecular Properties

Compound Name7,7-dimethyl-5-(1-methylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]methanesulfonamide;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]-N-methylacetamide;5-ethyl-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;5-(1-ethylpiperidin-4-yl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-morpholin-4-yl-2-oxoethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
PubChem CID162054082
Molecular FormulaC141H171N29O10S
Molecular Weight2464.18 g/mol
Exact Mass2462.35
IUPAC Name7,7-dimethyl-5-(1-methylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]methanesulfonamide;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]-N-methylacetamide;5-ethyl-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;5-(1-ethylpiperidin-4-yl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-morpholin-4-yl-2-oxoethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCC(=O)N(C)CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CC1(C)C(=O)N(CCNS(C)(=O)=O)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.CCCC1(CCC)C(=O)N(CC(=O)N2CCOCC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.CCN1CC(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CCN1CCC(N2C(=O)C(C)(C)c3cc4[nH]c5c(c4cc32)CCCc2cn[nH]c2-5)CC1.CN1CCC(N2C(=O)C(C)(C)c3cc4[nH]c5c(c4cc32)CCCc2cn[nH]c2-5)CC1
InChIInChI=1S/C28H35N5O3.C25H31N5O.C24H29N5O.C23H27N5O2.C21H25N5O3S.C20H24N4/c1-3-8-28(9-4-2)21-15-22-20(19-7-5-6-18-16-29-31-25(18)26(19)30-22)14-23(21)33(27(28)35)17-24(34)32-10-12-36-13-11-32;1-4-29-10-8-16(9-11-29)30-21-12-18-17-7-5-6-15-14-26-28-22(15)23(17)27-20(18)13-19(21)25(2,3)24(30)31;1-24(2)18-12-19-17(16-6-4-5-14-13-25-27-21(14)22(16)26-19)11-20(18)29(23(24)30)15-7-9-28(3)10-8-15;1-13(29)27(4)8-9-28-19-10-16-15-7-5-6-14-12-24-26-20(14)21(15)25-18(16)11-17(19)23(2,3)22(28)30;1-21(2)15-10-16-14(9-17(15)26(20(21)27)8-7-23-30(3,28)29)13-6-4-5-12-11-22-25-18(12)19(13)24-16;1-4-24-11-20(2,3)15-9-16-14(8-17(15)24)13-7-5-6-12-10-21-23-18(12)19(13)22-16/h14-16,30H,3-13,17H2,1-2H3,(H,29,31);12-14,16,27H,4-11H2,1-3H3,(H,26,28);11-13,15,26H,4-10H2,1-3H3,(H,25,27);10-12,25H,5-9H2,1-4H3,(H,24,26);9-11,23-24H,4-8H2,1-3H3,(H,22,25);8-10,22H,4-7,11H2,1-3H3,(H,21,23)
InChIKeyYYYCIWNKZPYSJO-UHFFFAOYSA-N
XLogP21.54
TPSA474.11 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002464.18
LogP ≤ 521.54
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 7,7-dimethyl-5-(1-methylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]methanesulfonamide;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]-N-methylacetamide;5-ethyl-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;5-(1-ethylpiperidin-4-yl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-morpholin-4-yl-2-oxoethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-(1-methylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]methanesulfonamide;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]-N-methylacetamide;5-ethyl-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;5-(1-ethylpiperidin-4-yl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-morpholin-4-yl-2-oxoethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The IUPAC name of 7,7-dimethyl-5-(1-methylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]methanesulfonamide;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]-N-methylacetamide;5-ethyl-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;5-(1-ethylpiperidin-4-yl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-morpholin-4-yl-2-oxoethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (CID 162054082) is 7,7-dimethyl-5-(1-methylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]methanesulfonamide;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]-N-methylacetamide;5-ethyl-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;5-(1-ethylpiperidin-4-yl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-morpholin-4-yl-2-oxoethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.
What is the SMILES notation for 7,7-dimethyl-5-(1-methylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]methanesulfonamide;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]-N-methylacetamide;5-ethyl-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;5-(1-ethylpiperidin-4-yl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-morpholin-4-yl-2-oxoethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The canonical SMILES for 7,7-dimethyl-5-(1-methylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]methanesulfonamide;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]-N-methylacetamide;5-ethyl-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;5-(1-ethylpiperidin-4-yl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-morpholin-4-yl-2-oxoethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is CC(=O)N(C)CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CC1(C)C(=O)N(CCNS(C)(=O)=O)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.CCCC1(CCC)C(=O)N(CC(=O)N2CCOCC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.CCN1CC(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CCN1CCC(N2C(=O)C(C)(C)c3cc4[nH]c5c(c4cc32)CCCc2cn[nH]c2-5)CC1.CN1CCC(N2C(=O)C(C)(C)c3cc4[nH]c5c(c4cc32)CCCc2cn[nH]c2-5)CC1.
What is the InChIKey of 7,7-dimethyl-5-(1-methylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]methanesulfonamide;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]-N-methylacetamide;5-ethyl-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;5-(1-ethylpiperidin-4-yl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-morpholin-4-yl-2-oxoethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The InChIKey is YYYCIWNKZPYSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3.C25H31N5O.C24H29N5O.C23H27N5O2.C21H25N5O3S.C20H24N4/c1-3-8-28(9-4-2)21-15-22-20(19-7-5-6-18-16-29-31-25(18)26(19)30-22)14-23(21)33(27(28)35)17-24(34)32-10-12-36-13-11-32;1-4-29-10-8-16(9-11-29)30-21-12-18-17-7-5-6-15-14-26-28-22(15)23(17)27-20(18)13-19(21)25(2,3)24(30)31;1-24(2)18-12-19-17(16-6-4-5-14-13-25-27-21(14)22(16)26-19)11-20(18)29(23(24)30)15-7-9-28(3)10-8-15;1-13(29)27(4)8-9-28-19-10-16-15-7-5-6-14-12-24-26-20(14)21(15)25-18(16)11-17(19)23(2,3)22(28)30;1-21(2)15-10-16-14(9-17(15)26(20(21)27)8-7-23-30(3,28)29)13-6-4-5-12-11-22-25-18(12)19(13)24-16;1-4-24-11-20(2,3)15-9-16-14(8-17(15)24)13-7-5-6-12-10-21-23-18(12)19(13)22-16/h14-16,30H,3-13,17H2,1-2H3,(H,29,31);12-14,16,27H,4-11H2,1-3H3,(H,26,28);11-13,15,26H,4-10H2,1-3H3,(H,25,27);10-12,25H,5-9H2,1-4H3,(H,24,26);9-11,23-24H,4-8H2,1-3H3,(H,22,25);8-10,22H,4-7,11H2,1-3H3,(H,21,23).
What are the key properties of 7,7-dimethyl-5-(1-methylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]methanesulfonamide;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]-N-methylacetamide;5-ethyl-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;5-(1-ethylpiperidin-4-yl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-morpholin-4-yl-2-oxoethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
7,7-dimethyl-5-(1-methylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]methanesulfonamide;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]-N-methylacetamide;5-ethyl-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;5-(1-ethylpiperidin-4-yl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-morpholin-4-yl-2-oxoethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one has a molecular weight of 2464.18 g/mol, XLogP of 21.54, 17 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-5-(1-methylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]methanesulfonamide;N-[2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl]-N-methylacetamide;5-ethyl-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;5-(1-ethylpiperidin-4-yl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-morpholin-4-yl-2-oxoethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is sourced from PubChem (CID 162054082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).