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

C28H33N3O — CID 46272473

IUPAC4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCC1)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1
InChIInChI=1S/C28H33N3O/c32-28(29-17-20-30-18-7-8-19-30)23-13-15-25(16-14-23)31-26-12-6-2-5-11-24(26)21-27(31)22-9-3-1-4-10-22/h1,3-4,9-10,13-16,21H,2,5-8,11-12,17-20H2,(H,29,32)
InChIKeyJEGQPRJHLJSRDY-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.24
Rot. Bonds6

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

4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 46272473) has the molecular formula C28H33N3O and a molecular weight of 427.59 g/mol. Its IUPAC name is 4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID46272473
Molecular FormulaC28H33N3O
Molecular Weight427.59 g/mol
Exact Mass427.26
IUPAC Name4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCC1)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1
InChIInChI=1S/C28H33N3O/c32-28(29-17-20-30-18-7-8-19-30)23-13-15-25(16-14-23)31-26-12-6-2-5-11-24(26)21-27(31)22-9-3-1-4-10-22/h1,3-4,9-10,13-16,21H,2,5-8,11-12,17-20H2,(H,29,32)
InChIKeyJEGQPRJHLJSRDY-UHFFFAOYSA-N
XLogP5.24
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 46272473) is 4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide is O=C(NCCN1CCCC1)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1.
What is the InChIKey of 4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is JEGQPRJHLJSRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O/c32-28(29-17-20-30-18-7-8-19-30)23-13-15-25(16-14-23)31-26-12-6-2-5-11-24(26)21-27(31)22-9-3-1-4-10-22/h1,3-4,9-10,13-16,21H,2,5-8,11-12,17-20H2,(H,29,32).
What are the key properties of 4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 427.59 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 46272473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).