3-(1,3-benzodioxol-5-yl)-N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]propanamide

C31H33BrN4O8 — CID 171145967

About 3-(1,3-benzodioxol-5-yl)-N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]propanamide (PubChem CID 171145967) has the molecular formula C31H33BrN4O8 and a molecular weight of 669.53 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]propanamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]propanamide
• PubChem CID: 171145967
• Molecular Formula: C31H33BrN4O8
• Molecular Weight: 669.53 g/mol
• Exact Mass: 668.15
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]propanamide
• SMILES: C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c(C(CC(=O)NCc3nc(Br)n[nH]3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1
• InChI: InChI=1S/C31H33BrN4O8/c1-17-6-5-9-20(37)8-4-2-3-7-19-12-22(38)28(29(40)27(19)30(41)44-17)21(18-10-11-23-24(13-18)43-16-42-23)14-26(39)33-15-25-34-31(32)36-35-25/h3,7,10-13,17,21,38,40H,2,4-6,8-9,14-16H2,1H3,(H,33,39)(H,34,35,36)/t17-,21?/m0/s1
• InChIKey: PTHSULWSRJRFGV-PBVYKCSPSA-N
• XLogP: 5.03
• TPSA: 172.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.53
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]propanamide?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]propanamide (CID 171145967) is 3-(1,3-benzodioxol-5-yl)-N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]propanamide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]propanamide?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]propanamide is C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c(C(CC(=O)NCc3nc(Br)n[nH]3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]propanamide?

The InChIKey is PTHSULWSRJRFGV-PBVYKCSPSA-N. The full InChI is InChI=1S/C31H33BrN4O8/c1-17-6-5-9-20(37)8-4-2-3-7-19-12-22(38)28(29(40)27(19)30(41)44-17)21(18-10-11-23-24(13-18)43-16-42-23)14-26(39)33-15-25-34-31(32)36-35-25/h3,7,10-13,17,21,38,40H,2,4-6,8-9,14-16H2,1H3,(H,33,39)(H,34,35,36)/t17-,21?/m0/s1.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]propanamide?

3-(1,3-benzodioxol-5-yl)-N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]propanamide has a molecular weight of 669.53 g/mol, XLogP of 5.03, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]propanamide is sourced from PubChem (CID 171145967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).