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

C12H22ClN3O — CID 118994249

IUPAC(3aR,7aS)-1-cyclopentyl-3-methyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride
SMILESCN1C(=O)N(C2CCCC2)[C@H]2CCNC[C@H]21.Cl
InChIInChI=1S/C12H21N3O.ClH/c1-14-11-8-13-7-6-10(11)15(12(14)16)9-4-2-3-5-9;/h9-11,13H,2-8H2,1H3;1H/t10-,11+;/m0./s1
InChIKeyCOBDNSWRAUYUKI-VZXYPILPSA-N
MW259.78 g/mol
LogP1.45
Rot. Bonds1

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

(3aR,7aS)-1-cyclopentyl-3-methyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride (PubChem CID 118994249) has the molecular formula C12H22ClN3O and a molecular weight of 259.78 g/mol. Its IUPAC name is (3aR,7aS)-1-cyclopentyl-3-methyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name(3aR,7aS)-1-cyclopentyl-3-methyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride
PubChem CID118994249
Molecular FormulaC12H22ClN3O
Molecular Weight259.78 g/mol
Exact Mass259.15
IUPAC Name(3aR,7aS)-1-cyclopentyl-3-methyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride
SMILESCN1C(=O)N(C2CCCC2)[C@H]2CCNC[C@H]21.Cl
InChIInChI=1S/C12H21N3O.ClH/c1-14-11-8-13-7-6-10(11)15(12(14)16)9-4-2-3-5-9;/h9-11,13H,2-8H2,1H3;1H/t10-,11+;/m0./s1
InChIKeyCOBDNSWRAUYUKI-VZXYPILPSA-N
XLogP1.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-cyclopentyl-3-methyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride?
The IUPAC name of (3aR,7aS)-1-cyclopentyl-3-methyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride (CID 118994249) is (3aR,7aS)-1-cyclopentyl-3-methyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride.
What is the SMILES notation for (3aR,7aS)-1-cyclopentyl-3-methyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride?
The canonical SMILES for (3aR,7aS)-1-cyclopentyl-3-methyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride is CN1C(=O)N(C2CCCC2)[C@H]2CCNC[C@H]21.Cl.
What is the InChIKey of (3aR,7aS)-1-cyclopentyl-3-methyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride?
The InChIKey is COBDNSWRAUYUKI-VZXYPILPSA-N. The full InChI is InChI=1S/C12H21N3O.ClH/c1-14-11-8-13-7-6-10(11)15(12(14)16)9-4-2-3-5-9;/h9-11,13H,2-8H2,1H3;1H/t10-,11+;/m0./s1.
What are the key properties of (3aR,7aS)-1-cyclopentyl-3-methyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride?
(3aR,7aS)-1-cyclopentyl-3-methyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride has a molecular weight of 259.78 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-cyclopentyl-3-methyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride is sourced from PubChem (CID 118994249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).