1-[(4R,7S,8R)-4-amino-8-methoxy-7,10-dimethyl-11-oxo-5-[(4-pyridin-3-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea

C32H42N6O4 — CID 138480700

About 1-[(4R,7S,8R)-4-amino-8-methoxy-7,10-dimethyl-11-oxo-5-[(4-pyridin-3-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea

1-[(4R,7S,8R)-4-amino-8-methoxy-7,10-dimethyl-11-oxo-5-[(4-pyridin-3-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea (PubChem CID 138480700) has the molecular formula C32H42N6O4 and a molecular weight of 574.73 g/mol. Its IUPAC name is 1-[(4R,7S,8R)-4-amino-8-methoxy-7,10-dimethyl-11-oxo-5-[(4-pyridin-3-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[(4R,7S,8R)-4-amino-8-methoxy-7,10-dimethyl-11-oxo-5-[(4-pyridin-3-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea
• PubChem CID: 138480700
• Molecular Formula: C32H42N6O4
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.33
• IUPAC Name: 1-[(4R,7S,8R)-4-amino-8-methoxy-7,10-dimethyl-11-oxo-5-[(4-pyridin-3-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea
• SMILES: CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](N)N(Cc2ccc(-c3cccnc3)cc2)C[C@@H]1C
• InChI: InChI=1S/C32H42N6O4/c1-21(2)35-32(40)36-26-12-13-28-27(15-26)31(39)37(4)19-29(41-5)22(3)17-38(30(33)20-42-28)18-23-8-10-24(11-9-23)25-7-6-14-34-16-25/h6-16,21-22,29-30H,17-20,33H2,1-5H3,(H2,35,36,40)/t22-,29-,30+/m0/s1
• InChIKey: ZHQAFBKTNGVJDB-TVNVSJRUSA-N
• XLogP: 4.18
• TPSA: 122.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,7S,8R)-4-amino-8-methoxy-7,10-dimethyl-11-oxo-5-[(4-pyridin-3-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea?

The IUPAC name of 1-[(4R,7S,8R)-4-amino-8-methoxy-7,10-dimethyl-11-oxo-5-[(4-pyridin-3-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea (CID 138480700) is 1-[(4R,7S,8R)-4-amino-8-methoxy-7,10-dimethyl-11-oxo-5-[(4-pyridin-3-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[(4R,7S,8R)-4-amino-8-methoxy-7,10-dimethyl-11-oxo-5-[(4-pyridin-3-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea?

The canonical SMILES for 1-[(4R,7S,8R)-4-amino-8-methoxy-7,10-dimethyl-11-oxo-5-[(4-pyridin-3-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea is CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](N)N(Cc2ccc(-c3cccnc3)cc2)C[C@@H]1C.

What is the InChIKey of 1-[(4R,7S,8R)-4-amino-8-methoxy-7,10-dimethyl-11-oxo-5-[(4-pyridin-3-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea?

The InChIKey is ZHQAFBKTNGVJDB-TVNVSJRUSA-N. The full InChI is InChI=1S/C32H42N6O4/c1-21(2)35-32(40)36-26-12-13-28-27(15-26)31(39)37(4)19-29(41-5)22(3)17-38(30(33)20-42-28)18-23-8-10-24(11-9-23)25-7-6-14-34-16-25/h6-16,21-22,29-30H,17-20,33H2,1-5H3,(H2,35,36,40)/t22-,29-,30+/m0/s1.

What are the key properties of 1-[(4R,7S,8R)-4-amino-8-methoxy-7,10-dimethyl-11-oxo-5-[(4-pyridin-3-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea?

1-[(4R,7S,8R)-4-amino-8-methoxy-7,10-dimethyl-11-oxo-5-[(4-pyridin-3-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea has a molecular weight of 574.73 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,7S,8R)-4-amino-8-methoxy-7,10-dimethyl-11-oxo-5-[(4-pyridin-3-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea is sourced from PubChem (CID 138480700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).