1-[(4S,7R,8R)-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-15-yl]-3-propylurea

C33H43N5O4 — CID 54636817

About 1-[(4S,7R,8R)-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-15-yl]-3-propylurea

1-[(4S,7R,8R)-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-15-yl]-3-propylurea (PubChem CID 54636817) has the molecular formula C33H43N5O4 and a molecular weight of 573.74 g/mol. Its IUPAC name is 1-[(4S,7R,8R)-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-15-yl]-3-propylurea.

Molecular Properties

• Compound Name: 1-[(4S,7R,8R)-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-15-yl]-3-propylurea
• PubChem CID: 54636817
• Molecular Formula: C33H43N5O4
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.33
• IUPAC Name: 1-[(4S,7R,8R)-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-15-yl]-3-propylurea
• SMILES: CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccc(-c3ccccn3)cc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O
• InChI: InChI=1S/C33H43N5O4/c1-6-16-35-33(40)36-27-14-15-28-30(18-27)42-22-24(3)38(19-23(2)31(41-5)21-37(4)32(28)39)20-25-10-12-26(13-11-25)29-9-7-8-17-34-29/h7-15,17-18,23-24,31H,6,16,19-22H2,1-5H3,(H2,35,36,40)/t23-,24+,31+/m1/s1
• InChIKey: GFBOARZMZBDAJD-OXYPMYLPSA-N
• XLogP: 5.29
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,7R,8R)-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-15-yl]-3-propylurea?

The IUPAC name of 1-[(4S,7R,8R)-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-15-yl]-3-propylurea (CID 54636817) is 1-[(4S,7R,8R)-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-15-yl]-3-propylurea.

What is the SMILES notation for 1-[(4S,7R,8R)-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-15-yl]-3-propylurea?

The canonical SMILES for 1-[(4S,7R,8R)-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-15-yl]-3-propylurea is CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccc(-c3ccccn3)cc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O.

What is the InChIKey of 1-[(4S,7R,8R)-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-15-yl]-3-propylurea?

The InChIKey is GFBOARZMZBDAJD-OXYPMYLPSA-N. The full InChI is InChI=1S/C33H43N5O4/c1-6-16-35-33(40)36-27-14-15-28-30(18-27)42-22-24(3)38(19-23(2)31(41-5)21-37(4)32(28)39)20-25-10-12-26(13-11-25)29-9-7-8-17-34-29/h7-15,17-18,23-24,31H,6,16,19-22H2,1-5H3,(H2,35,36,40)/t23-,24+,31+/m1/s1.

What are the key properties of 1-[(4S,7R,8R)-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-15-yl]-3-propylurea?

1-[(4S,7R,8R)-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-15-yl]-3-propylurea has a molecular weight of 573.74 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S,7R,8R)-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-15-yl]-3-propylurea is sourced from PubChem (CID 54636817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).