4,4-dimethyl-9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene;1-[4-(11-ethyl-10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;N-[3-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide;1-[4-(10-hydroxy-11-methyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;1-[4-(10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide

C95H129B5N20O13S4 — CID 167584390

About 4,4-dimethyl-9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene;1-[4-(11-ethyl-10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;N-[3-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide;1-[4-(10-hydroxy-11-methyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;1-[4-(10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide

4,4-dimethyl-9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene;1-[4-(11-ethyl-10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;N-[3-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide;1-[4-(10-hydroxy-11-methyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;1-[4-(10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide (PubChem CID 167584390) has the molecular formula C95H129B5N20O13S4 and a molecular weight of 1941.53 g/mol. Its IUPAC name is 4,4-dimethyl-9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene;1-[4-(11-ethyl-10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;N-[3-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide;1-[4-(10-hydroxy-11-methyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;1-[4-(10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: 4,4-dimethyl-9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene;1-[4-(11-ethyl-10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;N-[3-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide;1-[4-(10-hydroxy-11-methyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;1-[4-(10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide
• PubChem CID: 167584390
• Molecular Formula: C95H129B5N20O13S4
• Molecular Weight: 1941.53 g/mol
• Exact Mass: 1940.94
• IUPAC Name: 4,4-dimethyl-9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene;1-[4-(11-ethyl-10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;N-[3-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide;1-[4-(10-hydroxy-11-methyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;1-[4-(10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide
• SMILES: CC12CC3C[C@H](C1)C(C1=NN4CCC(C)(C)OB4c4cnc5c(c41)C=CC5)[C@@H](C3)C2.CCCS(=O)(=O)NC1CC(C2=NN(C)B(O)c3cnc4[nH]ccc4c32)C1.CCN1N=C(C2CCC(CS(=O)(=O)NC)CC2)c2c(cnc3c2C=CC3)B1O.CNS(=O)(=O)CC1CCC(C2=NN(C)B(O)c3cnc4c(c32)C=CC4)CC1.CNS(=O)(=O)CC1CCC(C2=NNB(O)c3cnc4c(c32)C=CC4)CC1
• InChI: InChI=1S/C25H32BN3O.C19H27BN4O3S.C18H25BN4O3S.C17H23BN4O3S.C16H22BN5O3S/c1-24(2)7-8-29-26(30-24)19-14-27-20-6-4-5-18(20)22(19)23(28-29)21-16-9-15-10-17(21)13-25(3,11-15)12-16;1-3-24-20(25)16-11-22-17-6-4-5-15(17)18(16)19(23-24)14-9-7-13(8-10-14)12-28(26,27)21-2;1-20-27(25,26)11-12-6-8-13(9-7-12)18-17-14-4-3-5-16(14)21-10-15(17)19(24)23(2)22-18;1-19-26(24,25)10-11-5-7-12(8-6-11)17-16-13-3-2-4-15(13)20-9-14(16)18(23)22-21-17;1-3-6-26(24,25)21-11-7-10(8-11)15-14-12-4-5-18-16(12)19-9-13(14)17(23)22(2)20-15/h4-5,14-17,21H,6-13H2,1-3H3;4-5,11,13-14,21,25H,3,6-10,12H2,1-2H3;3-4,10,12-13,20,24H,5-9,11H2,1-2H3;2-3,9,11-12,19,22-23H,4-8,10H2,1H3;4-5,9-11,21,23H,3,6-8H2,1-2H3,(H,18,19)/t15?,16-,17+,21?,25?
• InChIKey: HPBWAORYEUEUNG-PXZDDQOKSA-N
• XLogP: 5.11
• TPSA: 441.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1941.53
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene;1-[4-(11-ethyl-10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;N-[3-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide;1-[4-(10-hydroxy-11-methyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;1-[4-(10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide?

The IUPAC name of 4,4-dimethyl-9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene;1-[4-(11-ethyl-10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;N-[3-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide;1-[4-(10-hydroxy-11-methyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;1-[4-(10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide (CID 167584390) is 4,4-dimethyl-9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene;1-[4-(11-ethyl-10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;N-[3-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide;1-[4-(10-hydroxy-11-methyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;1-[4-(10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide.

What is the SMILES notation for 4,4-dimethyl-9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene;1-[4-(11-ethyl-10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;N-[3-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide;1-[4-(10-hydroxy-11-methyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;1-[4-(10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide?

The canonical SMILES for 4,4-dimethyl-9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene;1-[4-(11-ethyl-10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;N-[3-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide;1-[4-(10-hydroxy-11-methyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;1-[4-(10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide is CC12CC3C[C@H](C1)C(C1=NN4CCC(C)(C)OB4c4cnc5c(c41)C=CC5)[C@@H](C3)C2.CCCS(=O)(=O)NC1CC(C2=NN(C)B(O)c3cnc4[nH]ccc4c32)C1.CCN1N=C(C2CCC(CS(=O)(=O)NC)CC2)c2c(cnc3c2C=CC3)B1O.CNS(=O)(=O)CC1CCC(C2=NN(C)B(O)c3cnc4c(c32)C=CC4)CC1.CNS(=O)(=O)CC1CCC(C2=NNB(O)c3cnc4c(c32)C=CC4)CC1.

What is the InChIKey of 4,4-dimethyl-9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene;1-[4-(11-ethyl-10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;N-[3-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide;1-[4-(10-hydroxy-11-methyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;1-[4-(10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide?

The InChIKey is HPBWAORYEUEUNG-PXZDDQOKSA-N. The full InChI is InChI=1S/C25H32BN3O.C19H27BN4O3S.C18H25BN4O3S.C17H23BN4O3S.C16H22BN5O3S/c1-24(2)7-8-29-26(30-24)19-14-27-20-6-4-5-18(20)22(19)23(28-29)21-16-9-15-10-17(21)13-25(3,11-15)12-16;1-3-24-20(25)16-11-22-17-6-4-5-15(17)18(16)19(23-24)14-9-7-13(8-10-14)12-28(26,27)21-2;1-20-27(25,26)11-12-6-8-13(9-7-12)18-17-14-4-3-5-16(14)21-10-15(17)19(24)23(2)22-18;1-19-26(24,25)10-11-5-7-12(8-6-11)17-16-13-3-2-4-15(13)20-9-14(16)18(23)22-21-17;1-3-6-26(24,25)21-11-7-10(8-11)15-14-12-4-5-18-16(12)19-9-13(14)17(23)22(2)20-15/h4-5,14-17,21H,6-13H2,1-3H3;4-5,11,13-14,21,25H,3,6-10,12H2,1-2H3;3-4,10,12-13,20,24H,5-9,11H2,1-2H3;2-3,9,11-12,19,22-23H,4-8,10H2,1H3;4-5,9-11,21,23H,3,6-8H2,1-2H3,(H,18,19)/t15?,16-,17+,21?,25?;;;;.

What are the key properties of 4,4-dimethyl-9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene;1-[4-(11-ethyl-10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;N-[3-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide;1-[4-(10-hydroxy-11-methyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;1-[4-(10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide?

4,4-dimethyl-9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene;1-[4-(11-ethyl-10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;N-[3-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide;1-[4-(10-hydroxy-11-methyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;1-[4-(10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide has a molecular weight of 1941.53 g/mol, XLogP of 5.11, 19 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-dimethyl-9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene;1-[4-(11-ethyl-10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;N-[3-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide;1-[4-(10-hydroxy-11-methyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;1-[4-(10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 167584390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).