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

C33H39N3O6 — CID 75491405

IUPAC6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-phenylhexanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C33H39N3O6/c1-21(37)35-26-16-14-22-19-29(40-2)32(41-3)33(42-4)31(22)24-15-17-27(28(38)20-25(24)26)34-18-10-6-9-13-30(39)36-23-11-7-5-8-12-23/h5,7-8,11-12,15,17,19-20,26H,6,9-10,13-14,16,18H2,1-4H3,(H,34,38)(H,35,37)(H,36,39)/t26-/m0/s1
InChIKeyGMPFYMLAACQKMX-SANMLTNESA-N
MW573.69 g/mol
LogP5.47
Rot. Bonds12

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

6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-phenylhexanamide (PubChem CID 75491405) has the molecular formula C33H39N3O6 and a molecular weight of 573.69 g/mol. Its IUPAC name is 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-phenylhexanamide.

Molecular Properties

Compound Name6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-phenylhexanamide
PubChem CID75491405
Molecular FormulaC33H39N3O6
Molecular Weight573.69 g/mol
Exact Mass573.28
IUPAC Name6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-phenylhexanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C33H39N3O6/c1-21(37)35-26-16-14-22-19-29(40-2)32(41-3)33(42-4)31(22)24-15-17-27(28(38)20-25(24)26)34-18-10-6-9-13-30(39)36-23-11-7-5-8-12-23/h5,7-8,11-12,15,17,19-20,26H,6,9-10,13-14,16,18H2,1-4H3,(H,34,38)(H,35,37)(H,36,39)/t26-/m0/s1
InChIKeyGMPFYMLAACQKMX-SANMLTNESA-N
XLogP5.47
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-phenylhexanamide 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
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
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
4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid
CID 71825880
methyl 2-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoylamino]-3-phenylpropanoate
CID 162996766
6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzothiazol-2-yl)hexanamide
CID 126417463
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
6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)hexanamide
CID 163033379
6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(pyridin-2-ylmethyl)hexanamide
CID 124861009
6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1H-1,2,4-triazol-5-yl)hexanamide
CID 122714934
6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-yl)hexanamide
CID 124862796
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 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-phenylhexanamide?
The IUPAC name of 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-phenylhexanamide (CID 75491405) is 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-phenylhexanamide.
What is the SMILES notation for 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-phenylhexanamide?
The canonical SMILES for 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-phenylhexanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-phenylhexanamide?
The InChIKey is GMPFYMLAACQKMX-SANMLTNESA-N. The full InChI is InChI=1S/C33H39N3O6/c1-21(37)35-26-16-14-22-19-29(40-2)32(41-3)33(42-4)31(22)24-15-17-27(28(38)20-25(24)26)34-18-10-6-9-13-30(39)36-23-11-7-5-8-12-23/h5,7-8,11-12,15,17,19-20,26H,6,9-10,13-14,16,18H2,1-4H3,(H,34,38)(H,35,37)(H,36,39)/t26-/m0/s1.
What are the key properties of 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-phenylhexanamide?
6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-phenylhexanamide has a molecular weight of 573.69 g/mol, XLogP of 5.47, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-phenylhexanamide is sourced from PubChem (CID 75491405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).