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

C19H25N3O2 — CID 120963729

IUPAC(3aR,7aS)-1-methyl-5-[1-(2-methylphenyl)cyclobutanecarbonyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCc1ccccc1C1(C(=O)N2CC[C@H]3[C@@H](C2)NC(=O)N3C)CCC1
InChIInChI=1S/C19H25N3O2/c1-13-6-3-4-7-14(13)19(9-5-10-19)17(23)22-11-8-16-15(12-22)20-18(24)21(16)2/h3-4,6-7,15-16H,5,8-12H2,1-2H3,(H,20,24)/t15-,16+/m1/s1
InChIKeySIMFWOUACDNSQA-CVEARBPZSA-N
MW327.43 g/mol
LogP2.04
Rot. Bonds2

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

(3aR,7aS)-1-methyl-5-[1-(2-methylphenyl)cyclobutanecarbonyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (PubChem CID 120963729) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (3aR,7aS)-1-methyl-5-[1-(2-methylphenyl)cyclobutanecarbonyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name(3aR,7aS)-1-methyl-5-[1-(2-methylphenyl)cyclobutanecarbonyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
PubChem CID120963729
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(3aR,7aS)-1-methyl-5-[1-(2-methylphenyl)cyclobutanecarbonyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCc1ccccc1C1(C(=O)N2CC[C@H]3[C@@H](C2)NC(=O)N3C)CCC1
InChIInChI=1S/C19H25N3O2/c1-13-6-3-4-7-14(13)19(9-5-10-19)17(23)22-11-8-16-15(12-22)20-18(24)21(16)2/h3-4,6-7,15-16H,5,8-12H2,1-2H3,(H,20,24)/t15-,16+/m1/s1
InChIKeySIMFWOUACDNSQA-CVEARBPZSA-N
XLogP2.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,7aS)-1-methyl-5-[1-(2-methylphenyl)cyclobutanecarbonyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one with MolForge

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2-methylphenyl)cyclohexyl]methanone;hydrochloride
CID 119635994
(3aS,7aR)-1-methyl-5-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 167875693
[3-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)cyclopropyl]methanone
CID 119488173
[1-(2-methylphenyl)cyclopropyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620383
(3-aminopiperidin-1-yl)-[1-(2-methylphenyl)cyclohexyl]methanone;hydrochloride
CID 119378259
[4-(1-aminoethyl)piperidin-1-yl]-[1-(2-methylphenyl)cyclohexyl]methanone;hydrochloride
CID 119517732
5-methyl-1-[1-(2-methylphenyl)cyclobutanecarbonyl]piperidine-3-carboxylic acid
CID 122117216
2-[(2R)-4-[1-(2-methylphenyl)cyclopropanecarbonyl]morpholin-2-yl]acetic acid
CID 99607585
[2-(difluoromethyl)morpholin-4-yl]-[1-(2-methylphenyl)cyclopropyl]methanone
CID 126772723
[(2S)-2-methylmorpholin-4-yl]-[4-(2-methylphenyl)oxan-4-yl]methanone
CID 94676078
N-(2-aminoethyl)-1-[1-(2-methylphenyl)cyclohexanecarbonyl]piperidine-3-carboxamide
CID 119480049
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[1-(2-methylphenyl)cyclopropyl]methanone
CID 154749248

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-methyl-5-[1-(2-methylphenyl)cyclobutanecarbonyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The IUPAC name of (3aR,7aS)-1-methyl-5-[1-(2-methylphenyl)cyclobutanecarbonyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (CID 120963729) is (3aR,7aS)-1-methyl-5-[1-(2-methylphenyl)cyclobutanecarbonyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for (3aR,7aS)-1-methyl-5-[1-(2-methylphenyl)cyclobutanecarbonyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for (3aR,7aS)-1-methyl-5-[1-(2-methylphenyl)cyclobutanecarbonyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is Cc1ccccc1C1(C(=O)N2CC[C@H]3[C@@H](C2)NC(=O)N3C)CCC1.
What is the InChIKey of (3aR,7aS)-1-methyl-5-[1-(2-methylphenyl)cyclobutanecarbonyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The InChIKey is SIMFWOUACDNSQA-CVEARBPZSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-13-6-3-4-7-14(13)19(9-5-10-19)17(23)22-11-8-16-15(12-22)20-18(24)21(16)2/h3-4,6-7,15-16H,5,8-12H2,1-2H3,(H,20,24)/t15-,16+/m1/s1.
What are the key properties of (3aR,7aS)-1-methyl-5-[1-(2-methylphenyl)cyclobutanecarbonyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
(3aR,7aS)-1-methyl-5-[1-(2-methylphenyl)cyclobutanecarbonyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one has a molecular weight of 327.43 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-methyl-5-[1-(2-methylphenyl)cyclobutanecarbonyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 120963729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).