tris((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);hydrobromide

C81H115BrN12O9S3 — CID 157321338

IUPACtris((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);hydrobromide
SMILESBr.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1
InChIInChI=1S/3C27H38N4O3S.BrH/c3*1-5-35(33,34)24-11-10-23(28-15-24)14-30-27(32)21-12-22-17-31(16-20-8-6-19(4)7-9-20)26(18(2)3)25(22)29-13-21;/h3*10-13,15,18-20,26H,5-9,14,16-17H2,1-4H3,(H,30,32);1H/t3*19?,20?,26-;/m000./s1
InChIKeyDJDISONHZPOSLE-FNDLWLMMSA-N
MW1576.99 g/mol
LogP14.20
Rot. Bonds24

About tris((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);hydrobromide

tris((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);hydrobromide (PubChem CID 157321338) has the molecular formula C81H115BrN12O9S3 and a molecular weight of 1576.99 g/mol. Its IUPAC name is tris((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);hydrobromide.

Molecular Properties

Compound Nametris((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);hydrobromide
PubChem CID157321338
Molecular FormulaC81H115BrN12O9S3
Molecular Weight1576.99 g/mol
Exact Mass1574.73
IUPAC Nametris((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);hydrobromide
SMILESBr.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1
InChIInChI=1S/3C27H38N4O3S.BrH/c3*1-5-35(33,34)24-11-10-23(28-15-24)14-30-27(32)21-12-22-17-31(16-20-8-6-19(4)7-9-20)26(18(2)3)25(22)29-13-21;/h3*10-13,15,18-20,26H,5-9,14,16-17H2,1-4H3,(H,30,32);1H/t3*19?,20?,26-;/m000./s1
InChIKeyDJDISONHZPOSLE-FNDLWLMMSA-N
XLogP14.20
TPSA276.78 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001576.99
LogP ≤ 514.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze tris((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);hydrobromide?
The IUPAC name of tris((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);hydrobromide (CID 157321338) is tris((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);hydrobromide.
What is the SMILES notation for tris((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);hydrobromide?
The canonical SMILES for tris((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);hydrobromide is Br.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1.
What is the InChIKey of tris((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);hydrobromide?
The InChIKey is DJDISONHZPOSLE-FNDLWLMMSA-N. The full InChI is InChI=1S/3C27H38N4O3S.BrH/c3*1-5-35(33,34)24-11-10-23(28-15-24)14-30-27(32)21-12-22-17-31(16-20-8-6-19(4)7-9-20)26(18(2)3)25(22)29-13-21;/h3*10-13,15,18-20,26H,5-9,14,16-17H2,1-4H3,(H,30,32);1H/t3*19?,20?,26-;/m000./s1.
What are the key properties of tris((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);hydrobromide?
tris((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);hydrobromide has a molecular weight of 1576.99 g/mol, XLogP of 14.20, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);hydrobromide is sourced from PubChem (CID 157321338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).