N-cyano-2-phenyl-N-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)quinoline-4-carboxamide

C30H28N4O — CID 90685099

IUPACN-cyano-2-phenyl-N-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)quinoline-4-carboxamide
SMILESN#CN(CCc1ccccc1)C(=O)c1c(CN2CCCC2)c(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C30H28N4O/c31-22-34(20-17-23-11-3-1-4-12-23)30(35)28-25-15-7-8-16-27(25)32-29(24-13-5-2-6-14-24)26(28)21-33-18-9-10-19-33/h1-8,11-16H,9-10,17-21H2
InChIKeyKTMKKHXHPMBJPC-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.66
Rot. Bonds7

About N-cyano-2-phenyl-N-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)quinoline-4-carboxamide

N-cyano-2-phenyl-N-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)quinoline-4-carboxamide (PubChem CID 90685099) has the molecular formula C30H28N4O and a molecular weight of 460.58 g/mol. Its IUPAC name is N-cyano-2-phenyl-N-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-cyano-2-phenyl-N-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)quinoline-4-carboxamide
PubChem CID90685099
Molecular FormulaC30H28N4O
Molecular Weight460.58 g/mol
Exact Mass460.23
IUPAC NameN-cyano-2-phenyl-N-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)quinoline-4-carboxamide
SMILESN#CN(CCc1ccccc1)C(=O)c1c(CN2CCCC2)c(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C30H28N4O/c31-22-34(20-17-23-11-3-1-4-12-23)30(35)28-25-15-7-8-16-27(25)32-29(24-13-5-2-6-14-24)26(28)21-33-18-9-10-19-33/h1-8,11-16H,9-10,17-21H2
InChIKeyKTMKKHXHPMBJPC-UHFFFAOYSA-N
XLogP5.66
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-2-phenyl-N-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)quinoline-4-carboxamide?
The IUPAC name of N-cyano-2-phenyl-N-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)quinoline-4-carboxamide (CID 90685099) is N-cyano-2-phenyl-N-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)quinoline-4-carboxamide.
What is the SMILES notation for N-cyano-2-phenyl-N-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)quinoline-4-carboxamide?
The canonical SMILES for N-cyano-2-phenyl-N-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)quinoline-4-carboxamide is N#CN(CCc1ccccc1)C(=O)c1c(CN2CCCC2)c(-c2ccccc2)nc2ccccc12.
What is the InChIKey of N-cyano-2-phenyl-N-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)quinoline-4-carboxamide?
The InChIKey is KTMKKHXHPMBJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O/c31-22-34(20-17-23-11-3-1-4-12-23)30(35)28-25-15-7-8-16-27(25)32-29(24-13-5-2-6-14-24)26(28)21-33-18-9-10-19-33/h1-8,11-16H,9-10,17-21H2.
What are the key properties of N-cyano-2-phenyl-N-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)quinoline-4-carboxamide?
N-cyano-2-phenyl-N-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)quinoline-4-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-2-phenyl-N-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)quinoline-4-carboxamide is sourced from PubChem (CID 90685099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).