N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide

C23H22N6O — CID 98349961

IUPACN-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide
SMILESCn1cnnc1-c1ccc(NC(=O)c2cc3ccccc3nc2N2CCCC2)cc1
InChIInChI=1S/C23H22N6O/c1-28-15-24-27-21(28)16-8-10-18(11-9-16)25-23(30)19-14-17-6-2-3-7-20(17)26-22(19)29-12-4-5-13-29/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,25,30)
InChIKeyUZOFGODISHSCLB-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.88
Rot. Bonds4

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

N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide (PubChem CID 98349961) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide
PubChem CID98349961
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC NameN-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide
SMILESCn1cnnc1-c1ccc(NC(=O)c2cc3ccccc3nc2N2CCCC2)cc1
InChIInChI=1S/C23H22N6O/c1-28-15-24-27-21(28)16-8-10-18(11-9-16)25-23(30)19-14-17-6-2-3-7-20(17)26-22(19)29-12-4-5-13-29/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,25,30)
InChIKeyUZOFGODISHSCLB-UHFFFAOYSA-N
XLogP3.88
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide?
The IUPAC name of N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide (CID 98349961) is N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide.
What is the SMILES notation for N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide?
The canonical SMILES for N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide is Cn1cnnc1-c1ccc(NC(=O)c2cc3ccccc3nc2N2CCCC2)cc1.
What is the InChIKey of N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide?
The InChIKey is UZOFGODISHSCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-28-15-24-27-21(28)16-8-10-18(11-9-16)25-23(30)19-14-17-6-2-3-7-20(17)26-22(19)29-12-4-5-13-29/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,25,30).
What are the key properties of N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide?
N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide is sourced from PubChem (CID 98349961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).