7,7-diethyl-5-propan-2-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-hexaene;5-(2,2-dimethylpropyl)-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;3,7,18,18-tetramethyl-12-methylidene-16-propyl-2,5,6,16-tetrazatetracyclo[11.7.0.04,8.015,19]icosa-1(20),4,7,13,15(19)-pentaen-17-one

C70H90N12O2 — CID 143412742

IUPAC7,7-diethyl-5-propan-2-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-hexaene;5-(2,2-dimethylpropyl)-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;3,7,18,18-tetramethyl-12-methylidene-16-propyl-2,5,6,16-tetrazatetracyclo[11.7.0.04,8.015,19]icosa-1(20),4,7,13,15(19)-pentaen-17-one
SMILESC=C1CCCc2c(n[nH]c2C)C(C)Nc2cc3c(cc21)N(CCC)C(=O)C3(C)C.CC(C)(C)CN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CCC1(CC)CN(C(C)C)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C24H32N4O.C23H28N4O.C23H30N4/c1-7-11-28-21-12-18-14(2)9-8-10-17-15(3)26-27-22(17)16(4)25-20(18)13-19(21)24(5,6)23(28)29;1-22(2,3)12-27-18-9-15-14-8-6-7-13-11-24-26-19(13)20(14)25-17(15)10-16(18)23(4,5)21(27)28;1-5-23(6-2)13-27(14(3)4)20-10-17-16-9-7-8-15-12-24-26-21(15)22(16)25-19(17)11-18(20)23/h12-13,16,25H,2,7-11H2,1,3-6H3,(H,26,27);9-11,25H,6-8,12H2,1-5H3,(H,24,26);10-12,14,25H,5-9,13H2,1-4H3,(H,24,26)
InChIKeyXVRNIPWESQQFCJ-UHFFFAOYSA-N
MW1131.57 g/mol
LogP15.32
Rot. Bonds6

About 7,7-diethyl-5-propan-2-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-hexaene;5-(2,2-dimethylpropyl)-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;3,7,18,18-tetramethyl-12-methylidene-16-propyl-2,5,6,16-tetrazatetracyclo[11.7.0.04,8.015,19]icosa-1(20),4,7,13,15(19)-pentaen-17-one

7,7-diethyl-5-propan-2-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-hexaene;5-(2,2-dimethylpropyl)-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;3,7,18,18-tetramethyl-12-methylidene-16-propyl-2,5,6,16-tetrazatetracyclo[11.7.0.04,8.015,19]icosa-1(20),4,7,13,15(19)-pentaen-17-one (PubChem CID 143412742) has the molecular formula C70H90N12O2 and a molecular weight of 1131.57 g/mol. Its IUPAC name is 7,7-diethyl-5-propan-2-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-hexaene;5-(2,2-dimethylpropyl)-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;3,7,18,18-tetramethyl-12-methylidene-16-propyl-2,5,6,16-tetrazatetracyclo[11.7.0.04,8.015,19]icosa-1(20),4,7,13,15(19)-pentaen-17-one.

Molecular Properties

Compound Name7,7-diethyl-5-propan-2-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-hexaene;5-(2,2-dimethylpropyl)-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;3,7,18,18-tetramethyl-12-methylidene-16-propyl-2,5,6,16-tetrazatetracyclo[11.7.0.04,8.015,19]icosa-1(20),4,7,13,15(19)-pentaen-17-one
PubChem CID143412742
Molecular FormulaC70H90N12O2
Molecular Weight1131.57 g/mol
Exact Mass1130.73
IUPAC Name7,7-diethyl-5-propan-2-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-hexaene;5-(2,2-dimethylpropyl)-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;3,7,18,18-tetramethyl-12-methylidene-16-propyl-2,5,6,16-tetrazatetracyclo[11.7.0.04,8.015,19]icosa-1(20),4,7,13,15(19)-pentaen-17-one
SMILESC=C1CCCc2c(n[nH]c2C)C(C)Nc2cc3c(cc21)N(CCC)C(=O)C3(C)C.CC(C)(C)CN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CCC1(CC)CN(C(C)C)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C24H32N4O.C23H28N4O.C23H30N4/c1-7-11-28-21-12-18-14(2)9-8-10-17-15(3)26-27-22(17)16(4)25-20(18)13-19(21)24(5,6)23(28)29;1-22(2,3)12-27-18-9-15-14-8-6-7-13-11-24-26-19(13)20(14)25-17(15)10-16(18)23(4,5)21(27)28;1-5-23(6-2)13-27(14(3)4)20-10-17-16-9-7-8-15-12-24-26-21(15)22(16)25-19(17)11-18(20)23/h12-13,16,25H,2,7-11H2,1,3-6H3,(H,26,27);9-11,25H,6-8,12H2,1-5H3,(H,24,26);10-12,14,25H,5-9,13H2,1-4H3,(H,24,26)
InChIKeyXVRNIPWESQQFCJ-UHFFFAOYSA-N
XLogP15.32
TPSA173.51 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.57
LogP ≤ 515.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7,7-diethyl-5-propan-2-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-hexaene;5-(2,2-dimethylpropyl)-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;3,7,18,18-tetramethyl-12-methylidene-16-propyl-2,5,6,16-tetrazatetracyclo[11.7.0.04,8.015,19]icosa-1(20),4,7,13,15(19)-pentaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7-diethyl-5-propan-2-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-hexaene;5-(2,2-dimethylpropyl)-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;3,7,18,18-tetramethyl-12-methylidene-16-propyl-2,5,6,16-tetrazatetracyclo[11.7.0.04,8.015,19]icosa-1(20),4,7,13,15(19)-pentaen-17-one?
The IUPAC name of 7,7-diethyl-5-propan-2-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-hexaene;5-(2,2-dimethylpropyl)-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;3,7,18,18-tetramethyl-12-methylidene-16-propyl-2,5,6,16-tetrazatetracyclo[11.7.0.04,8.015,19]icosa-1(20),4,7,13,15(19)-pentaen-17-one (CID 143412742) is 7,7-diethyl-5-propan-2-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-hexaene;5-(2,2-dimethylpropyl)-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;3,7,18,18-tetramethyl-12-methylidene-16-propyl-2,5,6,16-tetrazatetracyclo[11.7.0.04,8.015,19]icosa-1(20),4,7,13,15(19)-pentaen-17-one.
What is the SMILES notation for 7,7-diethyl-5-propan-2-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-hexaene;5-(2,2-dimethylpropyl)-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;3,7,18,18-tetramethyl-12-methylidene-16-propyl-2,5,6,16-tetrazatetracyclo[11.7.0.04,8.015,19]icosa-1(20),4,7,13,15(19)-pentaen-17-one?
The canonical SMILES for 7,7-diethyl-5-propan-2-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-hexaene;5-(2,2-dimethylpropyl)-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;3,7,18,18-tetramethyl-12-methylidene-16-propyl-2,5,6,16-tetrazatetracyclo[11.7.0.04,8.015,19]icosa-1(20),4,7,13,15(19)-pentaen-17-one is C=C1CCCc2c(n[nH]c2C)C(C)Nc2cc3c(cc21)N(CCC)C(=O)C3(C)C.CC(C)(C)CN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CCC1(CC)CN(C(C)C)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.
What is the InChIKey of 7,7-diethyl-5-propan-2-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-hexaene;5-(2,2-dimethylpropyl)-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;3,7,18,18-tetramethyl-12-methylidene-16-propyl-2,5,6,16-tetrazatetracyclo[11.7.0.04,8.015,19]icosa-1(20),4,7,13,15(19)-pentaen-17-one?
The InChIKey is XVRNIPWESQQFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O.C23H28N4O.C23H30N4/c1-7-11-28-21-12-18-14(2)9-8-10-17-15(3)26-27-22(17)16(4)25-20(18)13-19(21)24(5,6)23(28)29;1-22(2,3)12-27-18-9-15-14-8-6-7-13-11-24-26-19(13)20(14)25-17(15)10-16(18)23(4,5)21(27)28;1-5-23(6-2)13-27(14(3)4)20-10-17-16-9-7-8-15-12-24-26-21(15)22(16)25-19(17)11-18(20)23/h12-13,16,25H,2,7-11H2,1,3-6H3,(H,26,27);9-11,25H,6-8,12H2,1-5H3,(H,24,26);10-12,14,25H,5-9,13H2,1-4H3,(H,24,26).
What are the key properties of 7,7-diethyl-5-propan-2-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-hexaene;5-(2,2-dimethylpropyl)-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;3,7,18,18-tetramethyl-12-methylidene-16-propyl-2,5,6,16-tetrazatetracyclo[11.7.0.04,8.015,19]icosa-1(20),4,7,13,15(19)-pentaen-17-one?
7,7-diethyl-5-propan-2-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-hexaene;5-(2,2-dimethylpropyl)-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;3,7,18,18-tetramethyl-12-methylidene-16-propyl-2,5,6,16-tetrazatetracyclo[11.7.0.04,8.015,19]icosa-1(20),4,7,13,15(19)-pentaen-17-one has a molecular weight of 1131.57 g/mol, XLogP of 15.32, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-diethyl-5-propan-2-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-hexaene;5-(2,2-dimethylpropyl)-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;3,7,18,18-tetramethyl-12-methylidene-16-propyl-2,5,6,16-tetrazatetracyclo[11.7.0.04,8.015,19]icosa-1(20),4,7,13,15(19)-pentaen-17-one is sourced from PubChem (CID 143412742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).