N-[(1-phenyltriazol-4-yl)methyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide

C23H22N6O — CID 99595468

IUPACN-[(1-phenyltriazol-4-yl)methyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide
SMILESO=C(NCc1cn(-c2ccccc2)nn1)c1cc2ccccc2nc1N1CCCC1
InChIInChI=1S/C23H22N6O/c30-23(24-15-18-16-29(27-26-18)19-9-2-1-3-10-19)20-14-17-8-4-5-11-21(17)25-22(20)28-12-6-7-13-28/h1-5,8-11,14,16H,6-7,12-13,15H2,(H,24,30)
InChIKeyQOWBJKWNOSCQTJ-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.35
Rot. Bonds5

About N-[(1-phenyltriazol-4-yl)methyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide

N-[(1-phenyltriazol-4-yl)methyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide (PubChem CID 99595468) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is N-[(1-phenyltriazol-4-yl)methyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1-phenyltriazol-4-yl)methyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide
PubChem CID99595468
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC NameN-[(1-phenyltriazol-4-yl)methyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide
SMILESO=C(NCc1cn(-c2ccccc2)nn1)c1cc2ccccc2nc1N1CCCC1
InChIInChI=1S/C23H22N6O/c30-23(24-15-18-16-29(27-26-18)19-9-2-1-3-10-19)20-14-17-8-4-5-11-21(17)25-22(20)28-12-6-7-13-28/h1-5,8-11,14,16H,6-7,12-13,15H2,(H,24,30)
InChIKeyQOWBJKWNOSCQTJ-UHFFFAOYSA-N
XLogP3.35
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-phenyltriazol-4-yl)methyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide?
The IUPAC name of N-[(1-phenyltriazol-4-yl)methyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide (CID 99595468) is N-[(1-phenyltriazol-4-yl)methyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide.
What is the SMILES notation for N-[(1-phenyltriazol-4-yl)methyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide?
The canonical SMILES for N-[(1-phenyltriazol-4-yl)methyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide is O=C(NCc1cn(-c2ccccc2)nn1)c1cc2ccccc2nc1N1CCCC1.
What is the InChIKey of N-[(1-phenyltriazol-4-yl)methyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide?
The InChIKey is QOWBJKWNOSCQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c30-23(24-15-18-16-29(27-26-18)19-9-2-1-3-10-19)20-14-17-8-4-5-11-21(17)25-22(20)28-12-6-7-13-28/h1-5,8-11,14,16H,6-7,12-13,15H2,(H,24,30).
What are the key properties of N-[(1-phenyltriazol-4-yl)methyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide?
N-[(1-phenyltriazol-4-yl)methyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-phenyltriazol-4-yl)methyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide is sourced from PubChem (CID 99595468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).