1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea

C27H39N5O4 — CID 54636427

About 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea (PubChem CID 54636427) has the molecular formula C27H39N5O4 and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea
• PubChem CID: 54636427
• Molecular Formula: C27H39N5O4
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.30
• IUPAC Name: 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-2-ylmethyl)-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(Cc1ccccn1)C[C@@H](C)[C@@H](OC)CN(C)C2=O
• InChI: InChI=1S/C27H39N5O4/c1-6-12-29-27(34)30-21-10-11-23-24(14-21)36-18-20(3)32(16-22-9-7-8-13-28-22)15-19(2)25(35-5)17-31(4)26(23)33/h7-11,13-14,19-20,25H,6,12,15-18H2,1-5H3,(H2,29,30,34)/t19-,20+,25+/m1/s1
• InChIKey: SFWDOJMIGHBNHY-RNHFSVANSA-N
• XLogP: 3.62
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	3.62
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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea (CID 54636427) is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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(Cc1ccccn1)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-(pyridin-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea?

The InChIKey is SFWDOJMIGHBNHY-RNHFSVANSA-N. The full InChI is InChI=1S/C27H39N5O4/c1-6-12-29-27(34)30-21-10-11-23-24(14-21)36-18-20(3)32(16-22-9-7-8-13-28-22)15-19(2)25(35-5)17-31(4)26(23)33/h7-11,13-14,19-20,25H,6,12,15-18H2,1-5H3,(H2,29,30,34)/t19-,20+,25+/m1/s1.

What are the key properties of 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea has a molecular weight of 497.64 g/mol, XLogP of 3.62, 6 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-(pyridin-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea is sourced from PubChem (CID 54636427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).