4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3,4,5-trimethoxyphenyl)butanamide

C34H41N3O9 — CID 163087972

IUPAC4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3,4,5-trimethoxyphenyl)butanamide
SMILESCOc1cc(NC(=O)CCCNc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc(OC)c1OC
InChIInChI=1S/C34H41N3O9/c1-19(38)36-24-12-10-20-15-27(41-2)33(45-6)34(46-7)31(20)22-11-13-25(26(39)18-23(22)24)35-14-8-9-30(40)37-21-16-28(42-3)32(44-5)29(17-21)43-4/h11,13,15-18,24H,8-10,12,14H2,1-7H3,(H,35,39)(H,36,38)(H,37,40)
InChIKeyCNMYOHRUGWIDPL-UHFFFAOYSA-N
MW635.71 g/mol
LogP4.72
Rot. Bonds13

About 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3,4,5-trimethoxyphenyl)butanamide

4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3,4,5-trimethoxyphenyl)butanamide (PubChem CID 163087972) has the molecular formula C34H41N3O9 and a molecular weight of 635.71 g/mol. Its IUPAC name is 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3,4,5-trimethoxyphenyl)butanamide.

Molecular Properties

Compound Name4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3,4,5-trimethoxyphenyl)butanamide
PubChem CID163087972
Molecular FormulaC34H41N3O9
Molecular Weight635.71 g/mol
Exact Mass635.28
IUPAC Name4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3,4,5-trimethoxyphenyl)butanamide
SMILESCOc1cc(NC(=O)CCCNc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc(OC)c1OC
InChIInChI=1S/C34H41N3O9/c1-19(38)36-24-12-10-20-15-27(41-2)33(45-6)34(46-7)31(20)22-11-13-25(26(39)18-23(22)24)35-14-8-9-30(40)37-21-16-28(42-3)32(44-5)29(17-21)43-4/h11,13,15-18,24H,8-10,12,14H2,1-7H3,(H,35,39)(H,36,38)(H,37,40)
InChIKeyCNMYOHRUGWIDPL-UHFFFAOYSA-N
XLogP4.72
TPSA142.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.71
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3,4,5-trimethoxyphenyl)butanamide with MolForge

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Related Compounds

N-(4-acetamidophenyl)-4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanamide
CID 75491855
6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-phenylhexanamide
CID 75491405
4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid
CID 71825880
4-[4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]butanoylamino]butanoic acid
CID 163090470
4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylindol-6-yl)butanamide
CID 75492388
4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 97489230
3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid
CID 10366790
4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide
CID 75491236
6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-propan-2-ylhexanamide
CID 110210019
N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207
4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]butanamide
CID 163090830
6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylbenzimidazol-5-yl)hexanamide
CID 124860283

Frequently Asked Questions

What is the IUPAC name of 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3,4,5-trimethoxyphenyl)butanamide?
The IUPAC name of 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3,4,5-trimethoxyphenyl)butanamide (CID 163087972) is 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3,4,5-trimethoxyphenyl)butanamide.
What is the SMILES notation for 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3,4,5-trimethoxyphenyl)butanamide?
The canonical SMILES for 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3,4,5-trimethoxyphenyl)butanamide is COc1cc(NC(=O)CCCNc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc(OC)c1OC.
What is the InChIKey of 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3,4,5-trimethoxyphenyl)butanamide?
The InChIKey is CNMYOHRUGWIDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O9/c1-19(38)36-24-12-10-20-15-27(41-2)33(45-6)34(46-7)31(20)22-11-13-25(26(39)18-23(22)24)35-14-8-9-30(40)37-21-16-28(42-3)32(44-5)29(17-21)43-4/h11,13,15-18,24H,8-10,12,14H2,1-7H3,(H,35,39)(H,36,38)(H,37,40).
What are the key properties of 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3,4,5-trimethoxyphenyl)butanamide?
4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3,4,5-trimethoxyphenyl)butanamide has a molecular weight of 635.71 g/mol, XLogP of 4.72, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3,4,5-trimethoxyphenyl)butanamide is sourced from PubChem (CID 163087972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).