(2-chloro-3-pyridinyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone

C13H18ClN3O — CID 79026054

IUPAC(2-chloro-3-pyridinyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
SMILESCC1CN(C(=O)c2cccnc2Cl)CC1N(C)C
InChIInChI=1S/C13H18ClN3O/c1-9-7-17(8-11(9)16(2)3)13(18)10-5-4-6-15-12(10)14/h4-6,9,11H,7-8H2,1-3H3
InChIKeyBXWUDYFLNBOBRY-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.76
Rot. Bonds2

About (2-chloro-3-pyridinyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone

(2-chloro-3-pyridinyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone (PubChem CID 79026054) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3-pyridinyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
PubChem CID79026054
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name(2-chloro-3-pyridinyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
SMILESCC1CN(C(=O)c2cccnc2Cl)CC1N(C)C
InChIInChI=1S/C13H18ClN3O/c1-9-7-17(8-11(9)16(2)3)13(18)10-5-4-6-15-12(10)14/h4-6,9,11H,7-8H2,1-3H3
InChIKeyBXWUDYFLNBOBRY-UHFFFAOYSA-N
XLogP1.76
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82829048
(2-chloro-3-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668646
(2-chlorofuran-3-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 106687066
(2-chloro-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226414
(2-amino-3-methylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 81458828
(4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026063
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinoxalin-5-yl)methanone
CID 104615194
(2-chloro-3-pyridinyl)-(3-methylpiperazin-1-yl)methanone
CID 71639387
(2-chloro-3-pyridinyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611734
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 107522944
4-(2-chloropyridine-3-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 33006202
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-fluoro-2-(methylamino)phenyl]methanone
CID 81475543

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-pyridinyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (2-chloro-3-pyridinyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone (CID 79026054) is (2-chloro-3-pyridinyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-3-pyridinyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chloro-3-pyridinyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone is CC1CN(C(=O)c2cccnc2Cl)CC1N(C)C.
What is the InChIKey of (2-chloro-3-pyridinyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The InChIKey is BXWUDYFLNBOBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-9-7-17(8-11(9)16(2)3)13(18)10-5-4-6-15-12(10)14/h4-6,9,11H,7-8H2,1-3H3.
What are the key properties of (2-chloro-3-pyridinyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
(2-chloro-3-pyridinyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone has a molecular weight of 267.76 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-pyridinyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 79026054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).