5-(5-ethylpyridine-2-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide

C39H49N5O6 — CID 166553805

About 5-(5-ethylpyridine-2-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide

5-(5-ethylpyridine-2-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (PubChem CID 166553805) has the molecular formula C39H49N5O6 and a molecular weight of 683.85 g/mol. Its IUPAC name is 5-(5-ethylpyridine-2-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide.

Molecular Properties

• Compound Name: 5-(5-ethylpyridine-2-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
• PubChem CID: 166553805
• Molecular Formula: C39H49N5O6
• Molecular Weight: 683.85 g/mol
• Exact Mass: 683.37
• IUPAC Name: 5-(5-ethylpyridine-2-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
• SMILES: CCc1ccc(C(=O)N2CC3CN(C(=O)c4ccc(OC(C)C)c(OC)c4)CC3C(C(=O)N[C@@H](CCCc3ccccc3)C(=O)NC)C2)nc1
• InChI: InChI=1S/C39H49N5O6/c1-6-26-15-17-33(41-20-26)39(48)44-22-29-21-43(38(47)28-16-18-34(50-25(2)3)35(19-28)49-5)23-30(29)31(24-44)36(45)42-32(37(46)40-4)14-10-13-27-11-8-7-9-12-27/h7-9,11-12,15-20,25,29-32H,6,10,13-14,21-24H2,1-5H3,(H,40,46)(H,42,45)/t29?,30?,31?,32-/m0/s1
• InChIKey: SXXPESXNYXJZON-OWXMFSIZSA-N
• XLogP: 4.15
• TPSA: 130.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.85
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(5-ethylpyridine-2-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?

The IUPAC name of 5-(5-ethylpyridine-2-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (CID 166553805) is 5-(5-ethylpyridine-2-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide.

What is the SMILES notation for 5-(5-ethylpyridine-2-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?

The canonical SMILES for 5-(5-ethylpyridine-2-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide is CCc1ccc(C(=O)N2CC3CN(C(=O)c4ccc(OC(C)C)c(OC)c4)CC3C(C(=O)N[C@@H](CCCc3ccccc3)C(=O)NC)C2)nc1.

What is the InChIKey of 5-(5-ethylpyridine-2-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?

The InChIKey is SXXPESXNYXJZON-OWXMFSIZSA-N. The full InChI is InChI=1S/C39H49N5O6/c1-6-26-15-17-33(41-20-26)39(48)44-22-29-21-43(38(47)28-16-18-34(50-25(2)3)35(19-28)49-5)23-30(29)31(24-44)36(45)42-32(37(46)40-4)14-10-13-27-11-8-7-9-12-27/h7-9,11-12,15-20,25,29-32H,6,10,13-14,21-24H2,1-5H3,(H,40,46)(H,42,45)/t29?,30?,31?,32-/m0/s1.

What are the key properties of 5-(5-ethylpyridine-2-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?

5-(5-ethylpyridine-2-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide has a molecular weight of 683.85 g/mol, XLogP of 4.15, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-ethylpyridine-2-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide is sourced from PubChem (CID 166553805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).