1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carboxamide

C16H16ClN3O3 — CID 154110196

IUPAC1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc2c(C(=O)N3CCCC3C(N)=O)nc(Cl)cc12
InChIInChI=1S/C16H16ClN3O3/c1-23-12-6-2-4-9-10(12)8-13(17)19-14(9)16(22)20-7-3-5-11(20)15(18)21/h2,4,6,8,11H,3,5,7H2,1H3,(H2,18,21)
InChIKeyCBDDXZVUHAQWIR-UHFFFAOYSA-N
MW333.78 g/mol
LogP1.99
Rot. Bonds3

About 1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carboxamide

1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 154110196) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carboxamide
PubChem CID154110196
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc2c(C(=O)N3CCCC3C(N)=O)nc(Cl)cc12
InChIInChI=1S/C16H16ClN3O3/c1-23-12-6-2-4-9-10(12)8-13(17)19-14(9)16(22)20-7-3-5-11(20)15(18)21/h2,4,6,8,11H,3,5,7H2,1H3,(H2,18,21)
InChIKeyCBDDXZVUHAQWIR-UHFFFAOYSA-N
XLogP1.99
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carboxamide 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

(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 89120492
(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 53304025
1-[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidin-2-yl]ethanone
CID 90179006
(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-[3-(iodomethyl)-5-methoxyisoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 89397571
(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-(4-nitrophenyl)-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 58533310
1-(6-chloropyridine-2-carbonyl)pyrrolidine-2-carboxamide
CID 55052299
(2S)-1-[7-methoxy-1-(2-morpholin-4-ylethyl)indazole-3-carbonyl]pyrrolidine-2-carboxamide
CID 20604358
1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxamide
CID 113378308
(2S)-1-(4-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 110867482
1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24699096
(2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide
CID 46893534
(2S)-1-(2,6-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 42256587

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carboxamide (CID 154110196) is 1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carboxamide is COc1cccc2c(C(=O)N3CCCC3C(N)=O)nc(Cl)cc12.
What is the InChIKey of 1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is CBDDXZVUHAQWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-23-12-6-2-4-9-10(12)8-13(17)19-14(9)16(22)20-7-3-5-11(20)15(18)21/h2,4,6,8,11H,3,5,7H2,1H3,(H2,18,21).
What are the key properties of 1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carboxamide?
1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 333.78 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 154110196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).