N-(2,5-dimethoxyphenyl)-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide

C30H30N2O3 — CID 46272459

IUPACN-(2,5-dimethoxyphenyl)-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
SMILESCOc1ccc(OC)c(NC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)c1
InChIInChI=1S/C30H30N2O3/c1-34-25-17-18-29(35-2)26(20-25)31-30(33)22-13-15-24(16-14-22)32-27-12-8-4-7-11-23(27)19-28(32)21-9-5-3-6-10-21/h3,5-6,9-10,13-20H,4,7-8,11-12H2,1-2H3,(H,31,33)
InChIKeyFSMFCJDXFINRID-UHFFFAOYSA-N
MW466.58 g/mol
LogP6.68
Rot. Bonds6

About N-(2,5-dimethoxyphenyl)-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide

N-(2,5-dimethoxyphenyl)-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide (PubChem CID 46272459) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
PubChem CID46272459
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC NameN-(2,5-dimethoxyphenyl)-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
SMILESCOc1ccc(OC)c(NC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)c1
InChIInChI=1S/C30H30N2O3/c1-34-25-17-18-29(35-2)26(20-25)31-30(33)22-13-15-24(16-14-22)32-27-12-8-4-7-11-23(27)19-28(32)21-9-5-3-6-10-21/h3,5-6,9-10,13-20H,4,7-8,11-12H2,1-2H3,(H,31,33)
InChIKeyFSMFCJDXFINRID-UHFFFAOYSA-N
XLogP6.68
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethoxyphenyl)-4-phenylbenzamide
CID 667706
N-[(1S)-1-phenylethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
CID 92703985
N-(2,5-dimethoxyphenyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 17416795
N-(2,5-dimethoxyphenyl)naphthalene-2-carboxamide
CID 4011159
4-N-(2,5-dimethoxyphenyl)-1-N-(2-methylphenyl)benzene-1,4-dicarboxamide
CID 109049315
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,5-dimethoxyphenyl)benzamide
CID 1360838
methyl 4-[(2,5-dimethoxyphenyl)carbamoyl]benzoate
CID 16585566
N-(2,4-dimethoxyphenyl)-4-phenylbenzamide
CID 602380
N-(2,5-dimethoxyphenyl)-4-[(2-phenylacetyl)amino]benzamide
CID 17119475
4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide
CID 46377313
N-(2,5-dimethoxyphenyl)-4-[5-(4-fluorophenyl)triazol-1-yl]benzamide
CID 16652343
N-(2,5-dimethoxyphenyl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 4863774

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide (CID 46272459) is N-(2,5-dimethoxyphenyl)-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide is COc1ccc(OC)c(NC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide?
The InChIKey is FSMFCJDXFINRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3/c1-34-25-17-18-29(35-2)26(20-25)31-30(33)22-13-15-24(16-14-22)32-27-12-8-4-7-11-23(27)19-28(32)21-9-5-3-6-10-21/h3,5-6,9-10,13-20H,4,7-8,11-12H2,1-2H3,(H,31,33).
What are the key properties of N-(2,5-dimethoxyphenyl)-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide?
N-(2,5-dimethoxyphenyl)-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide has a molecular weight of 466.58 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide is sourced from PubChem (CID 46272459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).