6-chloro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one

C22H18ClN5O2 — CID 130244576

IUPAC6-chloro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
SMILESO=C(c1ccc(-n2cc(-c3cc4cc(Cl)ccc4[nH]c3=O)nn2)cc1)N1CCCC1
InChIInChI=1S/C22H18ClN5O2/c23-16-5-8-19-15(11-16)12-18(21(29)24-19)20-13-28(26-25-20)17-6-3-14(4-7-17)22(30)27-9-1-2-10-27/h3-8,11-13H,1-2,9-10H2,(H,24,29)
InChIKeyNABUOURCETWFKH-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.67
Rot. Bonds3

About 6-chloro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one

6-chloro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one (PubChem CID 130244576) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is 6-chloro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
PubChem CID130244576
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC Name6-chloro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
SMILESO=C(c1ccc(-n2cc(-c3cc4cc(Cl)ccc4[nH]c3=O)nn2)cc1)N1CCCC1
InChIInChI=1S/C22H18ClN5O2/c23-16-5-8-19-15(11-16)12-18(21(29)24-19)20-13-28(26-25-20)17-6-3-14(4-7-17)22(30)27-9-1-2-10-27/h3-8,11-13H,1-2,9-10H2,(H,24,29)
InChIKeyNABUOURCETWFKH-UHFFFAOYSA-N
XLogP3.67
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-fluoro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228268
6-fluoro-3-[1-[4-(2-oxa-8-azaspiro[3.5]nonane-8-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228354
6,7-difluoro-3-[1-[4-[(3S)-3-methoxypiperidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228260
3-[1-[4-[(3S)-3-(dimethylamino)piperidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
CID 130228339
3-[1-[4-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
CID 137439166
3-[1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one;hydrochloride
CID 137423203
6-fluoro-3-[1-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228933
7-bromo-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228324
3-[1-[4-[(3S,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
CID 130228336
6-fluoro-3-[1-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228707
6-fluoro-3-[1-[4-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228226
6-chloro-3-[1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130244504

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one (CID 130244576) is 6-chloro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one is O=C(c1ccc(-n2cc(-c3cc4cc(Cl)ccc4[nH]c3=O)nn2)cc1)N1CCCC1.
What is the InChIKey of 6-chloro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one?
The InChIKey is NABUOURCETWFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c23-16-5-8-19-15(11-16)12-18(21(29)24-19)20-13-28(26-25-20)17-6-3-14(4-7-17)22(30)27-9-1-2-10-27/h3-8,11-13H,1-2,9-10H2,(H,24,29).
What are the key properties of 6-chloro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one?
6-chloro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one has a molecular weight of 419.87 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one is sourced from PubChem (CID 130244576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).