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

C30H32N4O7 — CID 163088031

IUPAC4-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]amino]benzamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccc(C(N)=O)cc3)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C30H32N4O7/c1-16(35)33-22-11-7-18-13-25(39-2)28(40-3)29(41-4)27(18)20-10-12-23(24(36)14-21(20)22)32-15-26(37)34-19-8-5-17(6-9-19)30(31)38/h5-6,8-10,12-14,22H,7,11,15H2,1-4H3,(H2,31,38)(H,32,36)(H,33,35)(H,34,37)
InChIKeyZGKZVSJXSZBXIX-UHFFFAOYSA-N
MW560.61 g/mol
LogP3.01
Rot. Bonds9

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

4-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]amino]benzamide (PubChem CID 163088031) has the molecular formula C30H32N4O7 and a molecular weight of 560.61 g/mol. Its IUPAC name is 4-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]amino]benzamide
PubChem CID163088031
Molecular FormulaC30H32N4O7
Molecular Weight560.61 g/mol
Exact Mass560.23
IUPAC Name4-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]amino]benzamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccc(C(N)=O)cc3)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C30H32N4O7/c1-16(35)33-22-11-7-18-13-25(39-2)28(40-3)29(41-4)27(18)20-10-12-23(24(36)14-21(20)22)32-15-26(37)34-19-8-5-17(6-9-19)30(31)38/h5-6,8-10,12-14,22H,7,11,15H2,1-4H3,(H2,31,38)(H,32,36)(H,33,35)(H,34,37)
InChIKeyZGKZVSJXSZBXIX-UHFFFAOYSA-N
XLogP3.01
TPSA158.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.61
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(6-methoxy-3-pyridinyl)acetamide
CID 75492259
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-methoxyphenyl)acetamide
CID 163003801
4-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]benzamide
CID 124906627
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
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-propan-2-ylacetamide
CID 162892834
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 162965451
N-[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6992961
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-yl)acetamide
CID 99998756
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-[(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
N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207
2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]acetamide
CID 126417660

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]amino]benzamide (CID 163088031) is 4-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]amino]benzamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccc(C(N)=O)cc3)c(=O)cc1C(NC(C)=O)CC2.
What is the InChIKey of 4-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]amino]benzamide?
The InChIKey is ZGKZVSJXSZBXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O7/c1-16(35)33-22-11-7-18-13-25(39-2)28(40-3)29(41-4)27(18)20-10-12-23(24(36)14-21(20)22)32-15-26(37)34-19-8-5-17(6-9-19)30(31)38/h5-6,8-10,12-14,22H,7,11,15H2,1-4H3,(H2,31,38)(H,32,36)(H,33,35)(H,34,37).
What are the key properties of 4-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]amino]benzamide?
4-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]amino]benzamide has a molecular weight of 560.61 g/mol, XLogP of 3.01, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]amino]benzamide is sourced from PubChem (CID 163088031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).