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

C29H39N3O5 — CID 54635941

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

N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxybenzamide (PubChem CID 54635941) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxybenzamide
• PubChem CID: 54635941
• Molecular Formula: C29H39N3O5
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.29
• IUPAC Name: N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxybenzamide
• SMILES: COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@H](C)N(CC1CC1)C[C@H](C)[C@H](OC)CN(C)C2=O
• InChI: InChI=1S/C29H39N3O5/c1-19-15-32(16-21-10-11-21)20(2)18-37-26-14-22(30-28(33)23-8-6-7-9-25(23)35-4)12-13-24(26)29(34)31(3)17-27(19)36-5/h6-9,12-14,19-21,27H,10-11,15-18H2,1-5H3,(H,30,33)/t19-,20-,27+/m0/s1
• InChIKey: LQCXAKLCCWFBEC-OWOAZTCBSA-N
• XLogP: 4.16
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxybenzamide (CID 54635941) is N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxybenzamide.

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

The canonical SMILES for N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxybenzamide is COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@H](C)N(CC1CC1)C[C@H](C)[C@H](OC)CN(C)C2=O.

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

The InChIKey is LQCXAKLCCWFBEC-OWOAZTCBSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-19-15-32(16-21-10-11-21)20(2)18-37-26-14-22(30-28(33)23-8-6-7-9-25(23)35-4)12-13-24(26)29(34)31(3)17-27(19)36-5/h6-9,12-14,19-21,27H,10-11,15-18H2,1-5H3,(H,30,33)/t19-,20-,27+/m0/s1.

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

N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxybenzamide has a molecular weight of 509.65 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxybenzamide is sourced from PubChem (CID 54635941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).