4-N-(2-aminophenyl)-1-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzene-1,4-dicarboxamide

C34H33N3O7 — CID 118734664

IUPAC4-N-(2-aminophenyl)-1-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzene-1,4-dicarboxamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccc(C(=O)Nc3ccccc3N)cc1)CC2
InChIInChI=1S/C34H33N3O7/c1-41-28-16-14-22-23(18-27(28)38)25(15-13-21-17-29(42-2)31(43-3)32(44-4)30(21)22)36-33(39)19-9-11-20(12-10-19)34(40)37-26-8-6-5-7-24(26)35/h5-12,14,16-18,25H,13,15,35H2,1-4H3,(H,36,39)(H,37,40)/t25-/m0/s1
InChIKeyHWTSSMIDLURKPL-VWLOTQADSA-N
MW595.65 g/mol
LogP5.00
Rot. Bonds8

About 4-N-(2-aminophenyl)-1-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzene-1,4-dicarboxamide

4-N-(2-aminophenyl)-1-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzene-1,4-dicarboxamide (PubChem CID 118734664) has the molecular formula C34H33N3O7 and a molecular weight of 595.65 g/mol. Its IUPAC name is 4-N-(2-aminophenyl)-1-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(2-aminophenyl)-1-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzene-1,4-dicarboxamide
PubChem CID118734664
Molecular FormulaC34H33N3O7
Molecular Weight595.65 g/mol
Exact Mass595.23
IUPAC Name4-N-(2-aminophenyl)-1-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzene-1,4-dicarboxamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccc(C(=O)Nc3ccccc3N)cc1)CC2
InChIInChI=1S/C34H33N3O7/c1-41-28-16-14-22-23(18-27(28)38)25(15-13-21-17-29(42-2)31(43-3)32(44-4)30(21)22)36-33(39)19-9-11-20(12-10-19)34(40)37-26-8-6-5-7-24(26)35/h5-12,14,16-18,25H,13,15,35H2,1-4H3,(H,36,39)(H,37,40)/t25-/m0/s1
InChIKeyHWTSSMIDLURKPL-VWLOTQADSA-N
XLogP5.00
TPSA138.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.65
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-N-(2-aminophenyl)-1-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzene-1,4-dicarboxamide with MolForge

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Related Compounds

(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamic acid
CID 123749688
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
2-fluoro-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 3335422
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397
N-(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)-4-(iodomethyl)benzamide
CID 10145900
(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174948029
2-methyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide
CID 71458805
(7R)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 638269
N-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-2,2,2-trifluoroacetamide
CID 634893
2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 74380783
N-[(7S)-1,2,3-trimethoxy-10-(114C)methoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 91872617
cyclohexylmethyl N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate
CID 53374025

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-aminophenyl)-1-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-(2-aminophenyl)-1-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzene-1,4-dicarboxamide (CID 118734664) is 4-N-(2-aminophenyl)-1-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(2-aminophenyl)-1-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-(2-aminophenyl)-1-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzene-1,4-dicarboxamide is COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccc(C(=O)Nc3ccccc3N)cc1)CC2.
What is the InChIKey of 4-N-(2-aminophenyl)-1-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzene-1,4-dicarboxamide?
The InChIKey is HWTSSMIDLURKPL-VWLOTQADSA-N. The full InChI is InChI=1S/C34H33N3O7/c1-41-28-16-14-22-23(18-27(28)38)25(15-13-21-17-29(42-2)31(43-3)32(44-4)30(21)22)36-33(39)19-9-11-20(12-10-19)34(40)37-26-8-6-5-7-24(26)35/h5-12,14,16-18,25H,13,15,35H2,1-4H3,(H,36,39)(H,37,40)/t25-/m0/s1.
What are the key properties of 4-N-(2-aminophenyl)-1-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzene-1,4-dicarboxamide?
4-N-(2-aminophenyl)-1-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzene-1,4-dicarboxamide has a molecular weight of 595.65 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-aminophenyl)-1-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 118734664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).