N-[10-[[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C37H45N3O8 — CID 163033990

About N-[10-[[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[10-[[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 163033990) has the molecular formula C37H45N3O8 and a molecular weight of 659.78 g/mol. Its IUPAC name is N-[10-[[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[10-[[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• PubChem CID: 163033990
• Molecular Formula: C37H45N3O8
• Molecular Weight: 659.78 g/mol
• Exact Mass: 659.32
• IUPAC Name: N-[10-[[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• SMILES: COc1ccc(C2CCCN2C(=O)CCCNc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c(OC)c1
• InChI: InChI=1S/C37H45N3O8/c1-22(41)39-28-15-11-23-19-33(46-4)36(47-5)37(48-6)35(23)25-14-16-29(31(42)21-27(25)28)38-17-7-10-34(43)40-18-8-9-30(40)26-13-12-24(44-2)20-32(26)45-3/h12-14,16,19-21,28,30H,7-11,15,17-18H2,1-6H3,(H,38,42)(H,39,41)
• InChIKey: HIBXJCCLGDSPIV-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 124.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[10-[[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The IUPAC name of N-[10-[[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 163033990) is N-[10-[[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

What is the SMILES notation for N-[10-[[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The canonical SMILES for N-[10-[[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1ccc(C2CCCN2C(=O)CCCNc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c(OC)c1.

What is the InChIKey of N-[10-[[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The InChIKey is HIBXJCCLGDSPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O8/c1-22(41)39-28-15-11-23-19-33(46-4)36(47-5)37(48-6)35(23)25-14-16-29(31(42)21-27(25)28)38-17-7-10-34(43)40-18-8-9-30(40)26-13-12-24(44-2)20-32(26)45-3/h12-14,16,19-21,28,30H,7-11,15,17-18H2,1-6H3,(H,38,42)(H,39,41).

What are the key properties of N-[10-[[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

N-[10-[[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 659.78 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[10-[[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 163033990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).