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-(3,5-dimethyl-1,2-oxazol-4-yl)urea

C36H49N5O8 — CID 54616080

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-(3,5-dimethyl-1,2-oxazol-4-yl)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-(3,5-dimethyl-1,2-oxazol-4-yl)urea (PubChem CID 54616080) has the molecular formula C36H49N5O8 and a molecular weight of 679.82 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-(3,5-dimethyl-1,2-oxazol-4-yl)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-(3,5-dimethyl-1,2-oxazol-4-yl)urea
• PubChem CID: 54616080
• Molecular Formula: C36H49N5O8
• Molecular Weight: 679.82 g/mol
• Exact Mass: 679.36
• 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-(3,5-dimethyl-1,2-oxazol-4-yl)urea
• SMILES: Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)OCCCC[C@H](C)O2
• InChI: InChI=1S/C36H49N5O8/c1-22-17-41(23(2)20-42)35(43)29-16-28(37-36(44)38-34-25(4)39-49-26(34)5)11-13-30(29)48-24(3)9-7-8-14-45-33(22)19-40(6)18-27-10-12-31-32(15-27)47-21-46-31/h10-13,15-16,22-24,33,42H,7-9,14,17-21H2,1-6H3,(H2,37,38,44)/t22-,23+,24-,33-/m0/s1
• InChIKey: XRBIRTQBHKTKGW-ZDLZLITBSA-N
• XLogP: 5.59
• TPSA: 147.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.82
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(3,5-dimethyl-1,2-oxazol-4-yl)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-(3,5-dimethyl-1,2-oxazol-4-yl)urea (CID 54616080) 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-(3,5-dimethyl-1,2-oxazol-4-yl)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-(3,5-dimethyl-1,2-oxazol-4-yl)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-(3,5-dimethyl-1,2-oxazol-4-yl)urea is Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)OCCCC[C@H](C)O2.

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-(3,5-dimethyl-1,2-oxazol-4-yl)urea?

The InChIKey is XRBIRTQBHKTKGW-ZDLZLITBSA-N. The full InChI is InChI=1S/C36H49N5O8/c1-22-17-41(23(2)20-42)35(43)29-16-28(37-36(44)38-34-25(4)39-49-26(34)5)11-13-30(29)48-24(3)9-7-8-14-45-33(22)19-40(6)18-27-10-12-31-32(15-27)47-21-46-31/h10-13,15-16,22-24,33,42H,7-9,14,17-21H2,1-6H3,(H2,37,38,44)/t22-,23+,24-,33-/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-(3,5-dimethyl-1,2-oxazol-4-yl)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-(3,5-dimethyl-1,2-oxazol-4-yl)urea has a molecular weight of 679.82 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-(3,5-dimethyl-1,2-oxazol-4-yl)urea is sourced from PubChem (CID 54616080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).