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

C33H34N4O7 — CID 163088412

IUPAC2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(7-methoxyquinolin-3-yl)acetamide
SMILESCOc1ccc2cc(NC(=O)CNc3ccc4c(cc3=O)C(NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)cnc2c1
InChIInChI=1S/C33H34N4O7/c1-18(38)36-25-10-7-20-13-29(42-3)32(43-4)33(44-5)31(20)23-9-11-26(28(39)15-24(23)25)35-17-30(40)37-21-12-19-6-8-22(41-2)14-27(19)34-16-21/h6,8-9,11-16,25H,7,10,17H2,1-5H3,(H,35,39)(H,36,38)(H,37,40)
InChIKeyMCSUCAOPJQFLGT-UHFFFAOYSA-N
MW598.66 g/mol
LogP4.47
Rot. Bonds9

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

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(7-methoxyquinolin-3-yl)acetamide (PubChem CID 163088412) has the molecular formula C33H34N4O7 and a molecular weight of 598.66 g/mol. Its IUPAC name is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(7-methoxyquinolin-3-yl)acetamide.

Molecular Properties

Compound Name2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(7-methoxyquinolin-3-yl)acetamide
PubChem CID163088412
Molecular FormulaC33H34N4O7
Molecular Weight598.66 g/mol
Exact Mass598.24
IUPAC Name2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(7-methoxyquinolin-3-yl)acetamide
SMILESCOc1ccc2cc(NC(=O)CNc3ccc4c(cc3=O)C(NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)cnc2c1
InChIInChI=1S/C33H34N4O7/c1-18(38)36-25-10-7-20-13-29(42-3)32(43-4)33(44-5)31(20)23-9-11-26(28(39)15-24(23)25)35-17-30(40)37-21-12-19-6-8-22(41-2)14-27(19)34-16-21/h6,8-9,11-16,25H,7,10,17H2,1-5H3,(H,35,39)(H,36,38)(H,37,40)
InChIKeyMCSUCAOPJQFLGT-UHFFFAOYSA-N
XLogP4.47
TPSA137.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.66
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(7-methoxyquinolin-3-yl)acetamide 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-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]amino]benzamide
CID 163088031
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-[[(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
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
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]acetamide
CID 75491391
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-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 75492601
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 75491850
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(5-methoxyindol-1-yl)ethyl]acetamide
CID 110210141

Frequently Asked Questions

What is the IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(7-methoxyquinolin-3-yl)acetamide?
The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(7-methoxyquinolin-3-yl)acetamide (CID 163088412) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(7-methoxyquinolin-3-yl)acetamide.
What is the SMILES notation for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(7-methoxyquinolin-3-yl)acetamide?
The canonical SMILES for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(7-methoxyquinolin-3-yl)acetamide is COc1ccc2cc(NC(=O)CNc3ccc4c(cc3=O)C(NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)cnc2c1.
What is the InChIKey of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(7-methoxyquinolin-3-yl)acetamide?
The InChIKey is MCSUCAOPJQFLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O7/c1-18(38)36-25-10-7-20-13-29(42-3)32(43-4)33(44-5)31(20)23-9-11-26(28(39)15-24(23)25)35-17-30(40)37-21-12-19-6-8-22(41-2)14-27(19)34-16-21/h6,8-9,11-16,25H,7,10,17H2,1-5H3,(H,35,39)(H,36,38)(H,37,40).
What are the key properties of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(7-methoxyquinolin-3-yl)acetamide?
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(7-methoxyquinolin-3-yl)acetamide has a molecular weight of 598.66 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(7-methoxyquinolin-3-yl)acetamide is sourced from PubChem (CID 163088412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).