1-(2-chloro-6-methylpyridine-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C14H16ClN3O2 — CID 103195179

IUPAC1-(2-chloro-6-methylpyridine-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc(C(=O)N2CCCC3C(=O)NCC32)cc(Cl)n1
InChIInChI=1S/C14H16ClN3O2/c1-8-5-9(6-12(15)17-8)14(20)18-4-2-3-10-11(18)7-16-13(10)19/h5-6,10-11H,2-4,7H2,1H3,(H,16,19)
InChIKeyOORTYUHHKYIZGL-UHFFFAOYSA-N
MW293.75 g/mol
LogP1.39
Rot. Bonds1

About 1-(2-chloro-6-methylpyridine-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-(2-chloro-6-methylpyridine-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103195179) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 1-(2-chloro-6-methylpyridine-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(2-chloro-6-methylpyridine-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103195179
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name1-(2-chloro-6-methylpyridine-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc(C(=O)N2CCCC3C(=O)NCC32)cc(Cl)n1
InChIInChI=1S/C14H16ClN3O2/c1-8-5-9(6-12(15)17-8)14(20)18-4-2-3-10-11(18)7-16-13(10)19/h5-6,10-11H,2-4,7H2,1H3,(H,16,19)
InChIKeyOORTYUHHKYIZGL-UHFFFAOYSA-N
XLogP1.39
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 51.39
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

1-(3-chloro-4-hydroxybenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196218
1-(2,6-dichloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103354357
1-(3,4-dihydroxybenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103280802
(2S)-1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 114036548
1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxamide
CID 113378308
(4aR,7aS)-1-[5-chloro-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 100697348
4-(2-chloro-6-methylpyridine-4-carbonyl)-3-ethylpiperazin-2-one
CID 113378431
1-(5-chloro-2-iodobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103274744
(4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 120684134
1-(5-bromo-2-chloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195185
(2-cyclopentylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone
CID 61072247
1-(4-amino-2-chlorobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194185

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylpyridine-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(2-chloro-6-methylpyridine-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103195179) is 1-(2-chloro-6-methylpyridine-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(2-chloro-6-methylpyridine-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(2-chloro-6-methylpyridine-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is Cc1cc(C(=O)N2CCCC3C(=O)NCC32)cc(Cl)n1.
What is the InChIKey of 1-(2-chloro-6-methylpyridine-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is OORTYUHHKYIZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-8-5-9(6-12(15)17-8)14(20)18-4-2-3-10-11(18)7-16-13(10)19/h5-6,10-11H,2-4,7H2,1H3,(H,16,19).
What are the key properties of 1-(2-chloro-6-methylpyridine-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(2-chloro-6-methylpyridine-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 293.75 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylpyridine-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103195179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).