(3aR,7aS)-3-methyl-1-phenyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride

C13H18ClN3O — CID 118994261

IUPAC(3aR,7aS)-3-methyl-1-phenyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride
SMILESCN1C(=O)N(c2ccccc2)[C@H]2CCNC[C@H]21.Cl
InChIInChI=1S/C13H17N3O.ClH/c1-15-12-9-14-8-7-11(12)16(13(15)17)10-5-3-2-4-6-10;/h2-6,11-12,14H,7-9H2,1H3;1H/t11-,12+;/m0./s1
InChIKeyADUOKLJQWBOHLG-ZVWHLABXSA-N
MW267.76 g/mol
LogP1.71
Rot. Bonds1

About (3aR,7aS)-3-methyl-1-phenyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride

(3aR,7aS)-3-methyl-1-phenyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride (PubChem CID 118994261) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is (3aR,7aS)-3-methyl-1-phenyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name(3aR,7aS)-3-methyl-1-phenyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride
PubChem CID118994261
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name(3aR,7aS)-3-methyl-1-phenyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride
SMILESCN1C(=O)N(c2ccccc2)[C@H]2CCNC[C@H]21.Cl
InChIInChI=1S/C13H17N3O.ClH/c1-15-12-9-14-8-7-11(12)16(13(15)17)10-5-3-2-4-6-10;/h2-6,11-12,14H,7-9H2,1H3;1H/t11-,12+;/m0./s1
InChIKeyADUOKLJQWBOHLG-ZVWHLABXSA-N
XLogP1.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3-methyl-1-phenyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride?
The IUPAC name of (3aR,7aS)-3-methyl-1-phenyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride (CID 118994261) is (3aR,7aS)-3-methyl-1-phenyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride.
What is the SMILES notation for (3aR,7aS)-3-methyl-1-phenyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride?
The canonical SMILES for (3aR,7aS)-3-methyl-1-phenyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride is CN1C(=O)N(c2ccccc2)[C@H]2CCNC[C@H]21.Cl.
What is the InChIKey of (3aR,7aS)-3-methyl-1-phenyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride?
The InChIKey is ADUOKLJQWBOHLG-ZVWHLABXSA-N. The full InChI is InChI=1S/C13H17N3O.ClH/c1-15-12-9-14-8-7-11(12)16(13(15)17)10-5-3-2-4-6-10;/h2-6,11-12,14H,7-9H2,1H3;1H/t11-,12+;/m0./s1.
What are the key properties of (3aR,7aS)-3-methyl-1-phenyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride?
(3aR,7aS)-3-methyl-1-phenyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride has a molecular weight of 267.76 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3-methyl-1-phenyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride is sourced from PubChem (CID 118994261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).