(7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[(4-methylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C29H41N3O4S — CID 121310984

About (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[(4-methylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[(4-methylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 121310984) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[(4-methylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[(4-methylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• PubChem CID: 121310984
• Molecular Formula: C29H41N3O4S
• Molecular Weight: 527.73 g/mol
• Exact Mass: 527.28
• IUPAC Name: (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[(4-methylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• SMILES: CC[C@H]1c2ncc(C(=O)N[C@@H](COC)c3ccc(S(=O)(=O)CC)cc3)cc2CN1CC1CCC(C)CC1
• InChI: InChI=1S/C29H41N3O4S/c1-5-27-28-24(18-32(27)17-21-9-7-20(3)8-10-21)15-23(16-30-28)29(33)31-26(19-36-4)22-11-13-25(14-12-22)37(34,35)6-2/h11-16,20-21,26-27H,5-10,17-19H2,1-4H3,(H,31,33)/t20?,21?,26-,27-/m0/s1
• InChIKey: ATYRZUGXZONCFJ-LXTXXINUSA-N
• XLogP: 5.09
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.73
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[(4-methylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The IUPAC name of (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[(4-methylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 121310984) is (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[(4-methylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

What is the SMILES notation for (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[(4-methylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The canonical SMILES for (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[(4-methylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC[C@H]1c2ncc(C(=O)N[C@@H](COC)c3ccc(S(=O)(=O)CC)cc3)cc2CN1CC1CCC(C)CC1.

What is the InChIKey of (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[(4-methylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The InChIKey is ATYRZUGXZONCFJ-LXTXXINUSA-N. The full InChI is InChI=1S/C29H41N3O4S/c1-5-27-28-24(18-32(27)17-21-9-7-20(3)8-10-21)15-23(16-30-28)29(33)31-26(19-36-4)22-11-13-25(14-12-22)37(34,35)6-2/h11-16,20-21,26-27H,5-10,17-19H2,1-4H3,(H,31,33)/t20?,21?,26-,27-/m0/s1.

What are the key properties of (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[(4-methylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

(7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[(4-methylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 527.73 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[(4-methylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 121310984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).