2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-5,6-dimethylpyridine-3-carboxamide

C16H21N3O — CID 135100714

IUPAC2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-5,6-dimethylpyridine-3-carboxamide
SMILESCc1cc(C(N)=O)c(N2C[C@H]3CC=CC[C@H]3C2)nc1C
InChIInChI=1S/C16H21N3O/c1-10-7-14(15(17)20)16(18-11(10)2)19-8-12-5-3-4-6-13(12)9-19/h3-4,7,12-13H,5-6,8-9H2,1-2H3,(H2,17,20)/t12-,13+
InChIKeyNHVOZDOKQLKOKI-BETUJISGSA-N
MW271.36 g/mol
LogP2.20
Rot. Bonds2

About 2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-5,6-dimethylpyridine-3-carboxamide

2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-5,6-dimethylpyridine-3-carboxamide (PubChem CID 135100714) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-5,6-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-5,6-dimethylpyridine-3-carboxamide
PubChem CID135100714
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-5,6-dimethylpyridine-3-carboxamide
SMILESCc1cc(C(N)=O)c(N2C[C@H]3CC=CC[C@H]3C2)nc1C
InChIInChI=1S/C16H21N3O/c1-10-7-14(15(17)20)16(18-11(10)2)19-8-12-5-3-4-6-13(12)9-19/h3-4,7,12-13H,5-6,8-9H2,1-2H3,(H2,17,20)/t12-,13+
InChIKeyNHVOZDOKQLKOKI-BETUJISGSA-N
XLogP2.20
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-3-aminopiperidin-1-yl]-5,6-dimethylpyridine-3-carboxamide
CID 125436762
2-(3-aminopiperidin-1-yl)-5,6-dimethylpyridine-3-carboxamide;dihydrochloride
CID 154907806
5,6-dimethyl-2-(3-methyl-4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxamide
CID 131924706
5,6-dimethyl-2-[4-(oxan-4-yl)piperazin-1-yl]pyridine-3-carboxamide
CID 135104841
5,6-dimethyl-2-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]pyridine-3-carboxamide
CID 135088257
2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-5,6-dimethylpyridine-3-carboxamide
CID 134704499
2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-5,6-dimethylpyridine-3-carboxamide
CID 135101015
2-[(3S)-3-carbamoyl-3-ethylpiperidin-1-yl]-5,6-dimethylpyridine-3-carboxamide
CID 164629272
2-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-5,6-dimethylpyridine-3-carboxamide
CID 86283097
2,5-dimethyl-6-piperazin-1-ylpyridine-3-carboxamide
CID 177356020
2-[2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 133349367
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
CID 66212034

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-5,6-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-5,6-dimethylpyridine-3-carboxamide (CID 135100714) is 2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-5,6-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-5,6-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-5,6-dimethylpyridine-3-carboxamide is Cc1cc(C(N)=O)c(N2C[C@H]3CC=CC[C@H]3C2)nc1C.
What is the InChIKey of 2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-5,6-dimethylpyridine-3-carboxamide?
The InChIKey is NHVOZDOKQLKOKI-BETUJISGSA-N. The full InChI is InChI=1S/C16H21N3O/c1-10-7-14(15(17)20)16(18-11(10)2)19-8-12-5-3-4-6-13(12)9-19/h3-4,7,12-13H,5-6,8-9H2,1-2H3,(H2,17,20)/t12-,13+.
What are the key properties of 2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-5,6-dimethylpyridine-3-carboxamide?
2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-5,6-dimethylpyridine-3-carboxamide has a molecular weight of 271.36 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-5,6-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 135100714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).