6-[(4-ethoxycyclohexyl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C30H43N3O5S — CID 126707952

About 6-[(4-ethoxycyclohexyl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

6-[(4-ethoxycyclohexyl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 126707952) has the molecular formula C30H43N3O5S and a molecular weight of 557.76 g/mol. Its IUPAC name is 6-[(4-ethoxycyclohexyl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(4-ethoxycyclohexyl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• PubChem CID: 126707952
• Molecular Formula: C30H43N3O5S
• Molecular Weight: 557.76 g/mol
• Exact Mass: 557.29
• IUPAC Name: 6-[(4-ethoxycyclohexyl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• SMILES: CCOC1CCC(CN2Cc3cc(C(=O)N[C@@H](CO)c4ccc(S(=O)(=O)CC)cc4)cnc3C2C(C)C)CC1
• InChI: InChI=1S/C30H43N3O5S/c1-5-38-25-11-7-21(8-12-25)17-33-18-24-15-23(16-31-28(24)29(33)20(3)4)30(35)32-27(19-34)22-9-13-26(14-10-22)39(36,37)6-2/h9-10,13-16,20-21,25,27,29,34H,5-8,11-12,17-19H2,1-4H3,(H,32,35)/t21?,25?,27-,29?/m0/s1
• InChIKey: NDTZWKFCHYDXHR-UDNOWGIFSA-N
• XLogP: 4.45
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.76
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethoxycyclohexyl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The IUPAC name of 6-[(4-ethoxycyclohexyl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 126707952) is 6-[(4-ethoxycyclohexyl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(4-ethoxycyclohexyl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The canonical SMILES for 6-[(4-ethoxycyclohexyl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCOC1CCC(CN2Cc3cc(C(=O)N[C@@H](CO)c4ccc(S(=O)(=O)CC)cc4)cnc3C2C(C)C)CC1.

What is the InChIKey of 6-[(4-ethoxycyclohexyl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The InChIKey is NDTZWKFCHYDXHR-UDNOWGIFSA-N. The full InChI is InChI=1S/C30H43N3O5S/c1-5-38-25-11-7-21(8-12-25)17-33-18-24-15-23(16-31-28(24)29(33)20(3)4)30(35)32-27(19-34)22-9-13-26(14-10-22)39(36,37)6-2/h9-10,13-16,20-21,25,27,29,34H,5-8,11-12,17-19H2,1-4H3,(H,32,35)/t21?,25?,27-,29?/m0/s1.

What are the key properties of 6-[(4-ethoxycyclohexyl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

6-[(4-ethoxycyclohexyl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 557.76 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-ethoxycyclohexyl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 126707952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).