13-cyclohexyl-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-ylimidazole-4-carboxylic acid;3-methyl-3,8-diazabicyclo[3.2.1]octane
C84H106N12O11S2 — CID 159892107
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC13-cyclohexyl-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-ylimidazole-4-carboxylic acid;3-methyl-3,8-diazabicyclo[3.2.1]octane
SMILESCN1CC2CCC(C1)N2.COc1ccc2c(c1)C=C(c1c(C(=O)N3C4CCC3CN(C)C4)ncn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.COc1ccc2c(c1)C=C(c1c(C(=O)O)ncn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C42H52N6O5S.C35H40N4O6S.C7H14N2/c1-25(2)47-24-43-38(42(50)48-31-13-14-32(48)23-45(5)22-31)39(47)30-18-29-19-33(53-6)15-17-34(29)40-37(27-10-8-7-9-11-27)35-16-12-28(20-36(35)46(40)21-30)41(49)44-54(51,52)26(3)4;1-20(2)39-19-36-31(35(41)42)32(39)25-15-24-16-26(45-5)12-14-27(24)33-30(22-9-7-6-8-10-22)28-13-11-23(17-29(28)38(33)18-25)34(40)37-46(43,44)21(3)4;1-9-4-6-2-3-7(5-9)8-6/h12,15-20,24-27,31-32H,7-11,13-14,21-23H2,1-6H3,(H,44,49);11-17,19-22H,6-10,18H2,1-5H3,(H,37,40)(H,41,42);6-8H,2-5H2,1H3
InChIKeyNUWPQKSBBJLRRQ-UHFFFAOYSA-N
MW1523.98 g/mol
LogP14.00
Rot. Bonds16
About 13-cyclohexyl-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-ylimidazole-4-carboxylic acid;3-methyl-3,8-diazabicyclo[3.2.1]octane
13-cyclohexyl-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-ylimidazole-4-carboxylic acid;3-methyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 159892107) has the molecular formula C84H106N12O11S2 and a molecular weight of 1523.98 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-ylimidazole-4-carboxylic acid;3-methyl-3,8-diazabicyclo[3.2.1]octane.
Molecular Properties
| Compound Name | 13-cyclohexyl-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-ylimidazole-4-carboxylic acid;3-methyl-3,8-diazabicyclo[3.2.1]octane |
|---|---|
| PubChem CID | 159892107 |
| Molecular Formula | C84H106N12O11S2 |
| Molecular Weight | 1523.98 g/mol |
| Exact Mass | 1522.75 |
| IUPAC Name | 13-cyclohexyl-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-ylimidazole-4-carboxylic acid;3-methyl-3,8-diazabicyclo[3.2.1]octane |
| SMILES | CN1CC2CCC(C1)N2.COc1ccc2c(c1)C=C(c1c(C(=O)N3C4CCC3CN(C)C4)ncn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.COc1ccc2c(c1)C=C(c1c(C(=O)O)ncn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21 |
| InChI | InChI=1S/C42H52N6O5S.C35H40N4O6S.C7H14N2/c1-25(2)47-24-43-38(42(50)48-31-13-14-32(48)23-45(5)22-31)39(47)30-18-29-19-33(53-6)15-17-34(29)40-37(27-10-8-7-9-11-27)35-16-12-28(20-36(35)46(40)21-30)41(49)44-54(51,52)26(3)4;1-20(2)39-19-36-31(35(41)42)32(39)25-15-24-16-26(45-5)12-14-27(24)33-30(22-9-7-6-8-10-22)28-13-11-23(17-29(28)38(33)18-25)34(40)37-46(43,44)21(3)4;1-9-4-6-2-3-7(5-9)8-6/h12,15-20,24-27,31-32H,7-11,13-14,21-23H2,1-6H3,(H,44,49);11-17,19-22H,6-10,18H2,1-5H3,(H,37,40)(H,41,42);6-8H,2-5H2,1H3 |
| InChIKey | NUWPQKSBBJLRRQ-UHFFFAOYSA-N |
| XLogP | 14.00 |
| TPSA | 266.56 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 109 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1523.98 |
| LogP ≤ 5 | 14.00 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 19 |
Frequently Asked Questions
What is the IUPAC name of 13-cyclohexyl-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-ylimidazole-4-carboxylic acid;3-methyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 13-cyclohexyl-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-ylimidazole-4-carboxylic acid;3-methyl-3,8-diazabicyclo[3.2.1]octane (CID 159892107) is 13-cyclohexyl-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-ylimidazole-4-carboxylic acid;3-methyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 13-cyclohexyl-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-ylimidazole-4-carboxylic acid;3-methyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 13-cyclohexyl-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-ylimidazole-4-carboxylic acid;3-methyl-3,8-diazabicyclo[3.2.1]octane is CN1CC2CCC(C1)N2.COc1ccc2c(c1)C=C(c1c(C(=O)N3C4CCC3CN(C)C4)ncn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.COc1ccc2c(c1)C=C(c1c(C(=O)O)ncn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.
What is the InChIKey of 13-cyclohexyl-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-ylimidazole-4-carboxylic acid;3-methyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is NUWPQKSBBJLRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N6O5S.C35H40N4O6S.C7H14N2/c1-25(2)47-24-43-38(42(50)48-31-13-14-32(48)23-45(5)22-31)39(47)30-18-29-19-33(53-6)15-17-34(29)40-37(27-10-8-7-9-11-27)35-16-12-28(20-36(35)46(40)21-30)41(49)44-54(51,52)26(3)4;1-20(2)39-19-36-31(35(41)42)32(39)25-15-24-16-26(45-5)12-14-27(24)33-30(22-9-7-6-8-10-22)28-13-11-23(17-29(28)38(33)18-25)34(40)37-46(43,44)21(3)4;1-9-4-6-2-3-7(5-9)8-6/h12,15-20,24-27,31-32H,7-11,13-14,21-23H2,1-6H3,(H,44,49);11-17,19-22H,6-10,18H2,1-5H3,(H,37,40)(H,41,42);6-8H,2-5H2,1H3.
What are the key properties of 13-cyclohexyl-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-ylimidazole-4-carboxylic acid;3-methyl-3,8-diazabicyclo[3.2.1]octane?
13-cyclohexyl-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-ylimidazole-4-carboxylic acid;3-methyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 1523.98 g/mol, XLogP of 14.00, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-ylimidazole-4-carboxylic acid;3-methyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 159892107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159892107 — identifiers, structure, computed properties (public domain)
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