2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[3,4-c]pyridin-2-yl)ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[5,4-c]pyridin-1-yl)ethanone;6-methyl-3H-pyrrolo[3,4-c]pyridine

C85H119BrN8O6 — CID 161167662

About 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[3,4-c]pyridin-2-yl)ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[5,4-c]pyridin-1-yl)ethanone;6-methyl-3H-pyrrolo[3,4-c]pyridine

2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[3,4-c]pyridin-2-yl)ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[5,4-c]pyridin-1-yl)ethanone;6-methyl-3H-pyrrolo[3,4-c]pyridine (PubChem CID 161167662) has the molecular formula C85H119BrN8O6 and a molecular weight of 1428.84 g/mol. Its IUPAC name is 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[3,4-c]pyridin-2-yl)ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[5,4-c]pyridin-1-yl)ethanone;6-methyl-3H-pyrrolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[3,4-c]pyridin-2-yl)ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[5,4-c]pyridin-1-yl)ethanone;6-methyl-3H-pyrrolo[3,4-c]pyridine
• PubChem CID: 161167662
• Molecular Formula: C85H119BrN8O6
• Molecular Weight: 1428.84 g/mol
• Exact Mass: 1426.84
• IUPAC Name: 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[3,4-c]pyridin-2-yl)ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[5,4-c]pyridin-1-yl)ethanone;6-methyl-3H-pyrrolo[3,4-c]pyridine
• SMILES: C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C1.Cc1cc2c(cn1)CN=C2.Cc1cc2cn(CC(=O)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@](C)(O)CC[C@@H]6[C@H]5CC[C@]34C)nc2cn1.Cc1cc2cnn(CC(=O)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@](C)(O)CC[C@@H]6[C@H]5CC[C@]34C)c2cn1
• InChI: InChI=1S/2C28H39N3O2.C21H33BrO2.C8H8N2/c1-17-12-19-15-31(30-25(19)14-29-17)16-26(32)24-7-6-23-22-5-4-18-13-27(2,33)10-8-20(18)21(22)9-11-28(23,24)3;1-17-12-19-14-30-31(25(19)15-29-17)16-26(32)24-7-6-23-22-5-4-18-13-27(2,33)10-8-20(18)21(22)9-11-28(23,24)3;1-20(24)9-7-14-13(11-20)3-4-16-15(14)8-10-21(2)17(16)5-6-18(21)19(23)12-22;1-6-2-7-3-9-4-8(7)5-10-6/h2*12,14-15,18,20-24,33H,4-11,13,16H2,1-3H3;13-18,24H,3-12H2,1-2H3;2-3,5H,4H2,1H3/t2*18-,20+,21-,22-,23+,24-,27-,28+;13-,14+,15-,16-,17+,18-,20-,21+;/m111./s1
• InChIKey: UQTMTRGNQJCANJ-WFODFMNESA-N
• XLogP: 16.95
• TPSA: 198.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1428.84
LogP ≤ 5	16.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[3,4-c]pyridin-2-yl)ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[5,4-c]pyridin-1-yl)ethanone;6-methyl-3H-pyrrolo[3,4-c]pyridine?

The IUPAC name of 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[3,4-c]pyridin-2-yl)ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[5,4-c]pyridin-1-yl)ethanone;6-methyl-3H-pyrrolo[3,4-c]pyridine (CID 161167662) is 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[3,4-c]pyridin-2-yl)ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[5,4-c]pyridin-1-yl)ethanone;6-methyl-3H-pyrrolo[3,4-c]pyridine.

What is the SMILES notation for 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[3,4-c]pyridin-2-yl)ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[5,4-c]pyridin-1-yl)ethanone;6-methyl-3H-pyrrolo[3,4-c]pyridine?

The canonical SMILES for 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[3,4-c]pyridin-2-yl)ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[5,4-c]pyridin-1-yl)ethanone;6-methyl-3H-pyrrolo[3,4-c]pyridine is C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C1.Cc1cc2c(cn1)CN=C2.Cc1cc2cn(CC(=O)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@](C)(O)CC[C@@H]6[C@H]5CC[C@]34C)nc2cn1.Cc1cc2cnn(CC(=O)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@](C)(O)CC[C@@H]6[C@H]5CC[C@]34C)c2cn1.

What is the InChIKey of 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[3,4-c]pyridin-2-yl)ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[5,4-c]pyridin-1-yl)ethanone;6-methyl-3H-pyrrolo[3,4-c]pyridine?

The InChIKey is UQTMTRGNQJCANJ-WFODFMNESA-N. The full InChI is InChI=1S/2C28H39N3O2.C21H33BrO2.C8H8N2/c1-17-12-19-15-31(30-25(19)14-29-17)16-26(32)24-7-6-23-22-5-4-18-13-27(2,33)10-8-20(18)21(22)9-11-28(23,24)3;1-17-12-19-14-30-31(25(19)15-29-17)16-26(32)24-7-6-23-22-5-4-18-13-27(2,33)10-8-20(18)21(22)9-11-28(23,24)3;1-20(24)9-7-14-13(11-20)3-4-16-15(14)8-10-21(2)17(16)5-6-18(21)19(23)12-22;1-6-2-7-3-9-4-8(7)5-10-6/h2*12,14-15,18,20-24,33H,4-11,13,16H2,1-3H3;13-18,24H,3-12H2,1-2H3;2-3,5H,4H2,1H3/t2*18-,20+,21-,22-,23+,24-,27-,28+;13-,14+,15-,16-,17+,18-,20-,21+;/m111./s1.

What are the key properties of 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[3,4-c]pyridin-2-yl)ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[5,4-c]pyridin-1-yl)ethanone;6-methyl-3H-pyrrolo[3,4-c]pyridine?

2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[3,4-c]pyridin-2-yl)ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[5,4-c]pyridin-1-yl)ethanone;6-methyl-3H-pyrrolo[3,4-c]pyridine has a molecular weight of 1428.84 g/mol, XLogP of 16.95, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[3,4-c]pyridin-2-yl)ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylpyrazolo[5,4-c]pyridin-1-yl)ethanone;6-methyl-3H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 161167662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).