(2S)-N-(2-chloroquinolin-6-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide

C19H22ClN3O2 — CID 123233355

IUPAC(2S)-N-(2-chloroquinolin-6-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)CC(=O)N1CCC[C@H]1C(=O)Nc1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C19H22ClN3O2/c1-12(2)10-18(24)23-9-3-4-16(23)19(25)21-14-6-7-15-13(11-14)5-8-17(20)22-15/h5-8,11-12,16H,3-4,9-10H2,1-2H3,(H,21,25)/t16-/m0/s1
InChIKeyHBVFSQQIFAGJLS-INIZCTEOSA-N
MW359.86 g/mol
LogP3.86
Rot. Bonds4

About (2S)-N-(2-chloroquinolin-6-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide

(2S)-N-(2-chloroquinolin-6-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide (PubChem CID 123233355) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is (2S)-N-(2-chloroquinolin-6-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-chloroquinolin-6-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
PubChem CID123233355
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name(2S)-N-(2-chloroquinolin-6-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)CC(=O)N1CCC[C@H]1C(=O)Nc1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C19H22ClN3O2/c1-12(2)10-18(24)23-9-3-4-16(23)19(25)21-14-6-7-15-13(11-14)5-8-17(20)22-15/h5-8,11-12,16H,3-4,9-10H2,1-2H3,(H,21,25)/t16-/m0/s1
InChIKeyHBVFSQQIFAGJLS-INIZCTEOSA-N
XLogP3.86
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(2-aminoacetyl)-N-naphthalen-2-ylpyrrolidine-2-carboxamide
CID 7408102
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-quinolin-6-ylpyrrolidine-2-carboxamide
CID 44818087
(2S)-1-butanoyl-N-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidine-2-carboxamide
CID 124740351
N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177028979
tert-butyl N-[2-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 71407704
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 46120119
(2S)-N-(4-chlorophenyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 110286200
N-ethyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170386383
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)-3-fluorophenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177029067
5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid
CID 119255170
methyl N-[(2S)-1-[2-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66743572

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloroquinolin-6-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(2-chloroquinolin-6-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide (CID 123233355) is (2S)-N-(2-chloroquinolin-6-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-chloroquinolin-6-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-chloroquinolin-6-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide is CC(C)CC(=O)N1CCC[C@H]1C(=O)Nc1ccc2nc(Cl)ccc2c1.
What is the InChIKey of (2S)-N-(2-chloroquinolin-6-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
The InChIKey is HBVFSQQIFAGJLS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-12(2)10-18(24)23-9-3-4-16(23)19(25)21-14-6-7-15-13(11-14)5-8-17(20)22-15/h5-8,11-12,16H,3-4,9-10H2,1-2H3,(H,21,25)/t16-/m0/s1.
What are the key properties of (2S)-N-(2-chloroquinolin-6-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
(2S)-N-(2-chloroquinolin-6-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide has a molecular weight of 359.86 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloroquinolin-6-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123233355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).