[2-(4-chlorophenyl)quinolin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone

C27H26ClN5O — CID 55488385

IUPAC[2-(4-chlorophenyl)quinolin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C27H26ClN5O/c28-19-13-11-18(12-14-19)23-17-21(20-7-3-4-8-22(20)29-23)27(34)32-16-6-9-24(32)26-31-30-25-10-2-1-5-15-33(25)26/h3-4,7-8,11-14,17,24H,1-2,5-6,9-10,15-16H2
InChIKeyDMJAQXMFPOIDRB-UHFFFAOYSA-N
MW471.99 g/mol
LogP5.85
Rot. Bonds3

About [2-(4-chlorophenyl)quinolin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone

[2-(4-chlorophenyl)quinolin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 55488385) has the molecular formula C27H26ClN5O and a molecular weight of 471.99 g/mol. Its IUPAC name is [2-(4-chlorophenyl)quinolin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)quinolin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
PubChem CID55488385
Molecular FormulaC27H26ClN5O
Molecular Weight471.99 g/mol
Exact Mass471.18
IUPAC Name[2-(4-chlorophenyl)quinolin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C27H26ClN5O/c28-19-13-11-18(12-14-19)23-17-21(20-7-3-4-8-22(20)29-23)27(34)32-16-6-9-24(32)26-31-30-25-10-2-1-5-15-33(25)26/h3-4,7-8,11-14,17,24H,1-2,5-6,9-10,15-16H2
InChIKeyDMJAQXMFPOIDRB-UHFFFAOYSA-N
XLogP5.85
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(4-chlorophenyl)quinolin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-chlorophenyl)quinoline-4-carbonyl]piperidine-4-carboxamide
CID 2094903
(2,5-difluorophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 75376856
(2-chloro-4-fluorophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 126795499
(2-chloro-4-fluorophenyl)-[(2S)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 99818328
(2,3-dimethylquinoxalin-6-yl)-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 51938561
[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
CID 97190536
[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
CID 97190537
[2-(4-bromophenyl)quinolin-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 4198467
[2-(4-chlorophenyl)quinolin-4-yl]-pyrazol-1-ylmethanone
CID 4319372
1-(2-phenylquinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 133108166
bis(cyclopentane);bis(2-phenylquinoline-4-carboxylic acid);titanium(2+)
CID 135850214
5-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 95152580

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)quinolin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(4-chlorophenyl)quinolin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone (CID 55488385) is [2-(4-chlorophenyl)quinolin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(4-chlorophenyl)quinolin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(4-chlorophenyl)quinolin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone is O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCCC1c1nnc2n1CCCCC2.
What is the InChIKey of [2-(4-chlorophenyl)quinolin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is DMJAQXMFPOIDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O/c28-19-13-11-18(12-14-19)23-17-21(20-7-3-4-8-22(20)29-23)27(34)32-16-6-9-24(32)26-31-30-25-10-2-1-5-15-33(25)26/h3-4,7-8,11-14,17,24H,1-2,5-6,9-10,15-16H2.
What are the key properties of [2-(4-chlorophenyl)quinolin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
[2-(4-chlorophenyl)quinolin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 471.99 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)quinolin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 55488385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).