N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide

C33H42N4O4 — CID 54636782

About N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide

N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide (PubChem CID 54636782) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide
• PubChem CID: 54636782
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide
• SMILES: CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccc(-c3ccccn3)cc1)[C@@H](C)CO2
• InChI: InChI=1S/C33H42N4O4/c1-6-9-32(38)35-27-15-16-30-28(18-27)33(39)36(4)21-31(40-5)23(2)19-37(24(3)22-41-30)20-25-11-13-26(14-12-25)29-10-7-8-17-34-29/h7-8,10-18,23-24,31H,6,9,19-22H2,1-5H3,(H,35,38)/t23-,24-,31+/m0/s1
• InChIKey: DKFJGYQTLBOWCX-ISTJGCCRSA-N
• XLogP: 5.49
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide?

The IUPAC name of N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide (CID 54636782) is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide.

What is the SMILES notation for N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide?

The canonical SMILES for N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide is CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccc(-c3ccccn3)cc1)[C@@H](C)CO2.

What is the InChIKey of N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide?

The InChIKey is DKFJGYQTLBOWCX-ISTJGCCRSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-6-9-32(38)35-27-15-16-30-28(18-27)33(39)36(4)21-31(40-5)23(2)19-37(24(3)22-41-30)20-25-11-13-26(14-12-25)29-10-7-8-17-34-29/h7-8,10-18,23-24,31H,6,9,19-22H2,1-5H3,(H,35,38)/t23-,24-,31+/m0/s1.

What are the key properties of N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide?

N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide has a molecular weight of 558.72 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide is sourced from PubChem (CID 54636782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).