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]-1,3-benzodioxole-5-carboxamide

C29H37N3O6 — CID 54636791

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]-1,3-benzodioxole-5-carboxamide

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]-1,3-benzodioxole-5-carboxamide (PubChem CID 54636791) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 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]-1,3-benzodioxole-5-carboxamide.

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]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 54636791
• Molecular Formula: C29H37N3O6
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.27
• 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]-1,3-benzodioxole-5-carboxamide
• SMILES: CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C
• InChI: InChI=1S/C29H37N3O6/c1-18-13-32(14-20-5-6-20)19(2)16-36-25-12-22(8-9-23(25)29(34)31(3)15-27(18)35-4)30-28(33)21-7-10-24-26(11-21)38-17-37-24/h7-12,18-20,27H,5-6,13-17H2,1-4H3,(H,30,33)/t18-,19-,27+/m0/s1
• InChIKey: SVRQSUWWQJYMNK-RWYJCYHVSA-N
• XLogP: 3.88
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-1,3-benzodioxole-5-carboxamide?

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]-1,3-benzodioxole-5-carboxamide (CID 54636791) 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]-1,3-benzodioxole-5-carboxamide.

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]-1,3-benzodioxole-5-carboxamide?

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]-1,3-benzodioxole-5-carboxamide is CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C.

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]-1,3-benzodioxole-5-carboxamide?

The InChIKey is SVRQSUWWQJYMNK-RWYJCYHVSA-N. The full InChI is InChI=1S/C29H37N3O6/c1-18-13-32(14-20-5-6-20)19(2)16-36-25-12-22(8-9-23(25)29(34)31(3)15-27(18)35-4)30-28(33)21-7-10-24-26(11-21)38-17-37-24/h7-12,18-20,27H,5-6,13-17H2,1-4H3,(H,30,33)/t18-,19-,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]-1,3-benzodioxole-5-carboxamide?

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]-1,3-benzodioxole-5-carboxamide has a molecular weight of 523.63 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 54636791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).