1-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea

C38H50N4O8 — CID 44619633

About 1-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea

1-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea (PubChem CID 44619633) has the molecular formula C38H50N4O8 and a molecular weight of 690.84 g/mol. Its IUPAC name is 1-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea
• PubChem CID: 44619633
• Molecular Formula: C38H50N4O8
• Molecular Weight: 690.84 g/mol
• Exact Mass: 690.36
• IUPAC Name: 1-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccc4c(c2)OCO4)OCCCC[C@H](C)O3)cc1
• InChI: InChI=1S/C38H50N4O8/c1-25-20-42(26(2)23-43)37(44)32-19-30(40-38(45)39-29-10-13-31(46-5)14-11-29)12-16-33(32)50-27(3)8-6-7-17-47-36(25)22-41(4)21-28-9-15-34-35(18-28)49-24-48-34/h9-16,18-19,25-27,36,43H,6-8,17,20-24H2,1-5H3,(H2,39,40,45)/t25-,26+,27-,36-/m0/s1
• InChIKey: WDAMJFFSLOSZNV-PIEXWKDRSA-N
• XLogP: 6.00
• TPSA: 131.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.84
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea?

The IUPAC name of 1-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea (CID 44619633) is 1-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea.

What is the SMILES notation for 1-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea?

The canonical SMILES for 1-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccc4c(c2)OCO4)OCCCC[C@H](C)O3)cc1.

What is the InChIKey of 1-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea?

The InChIKey is WDAMJFFSLOSZNV-PIEXWKDRSA-N. The full InChI is InChI=1S/C38H50N4O8/c1-25-20-42(26(2)23-43)37(44)32-19-30(40-38(45)39-29-10-13-31(46-5)14-11-29)12-16-33(32)50-27(3)8-6-7-17-47-36(25)22-41(4)21-28-9-15-34-35(18-28)49-24-48-34/h9-16,18-19,25-27,36,43H,6-8,17,20-24H2,1-5H3,(H2,39,40,45)/t25-,26+,27-,36-/m0/s1.

What are the key properties of 1-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea?

1-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 690.84 g/mol, XLogP of 6.00, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 44619633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).