(4aR,7aS)-1-[(1R,2R)-2-(3-chlorophenyl)cyclopropanecarbonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one

C18H21ClN2O2 — CID 136582569

IUPAC(4aR,7aS)-1-[(1R,2R)-2-(3-chlorophenyl)cyclopropanecarbonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
SMILESCN1C[C@@H]2[C@@H](CCCN2C(=O)[C@@H]2C[C@H]2c2cccc(Cl)c2)C1=O
InChIInChI=1S/C18H21ClN2O2/c1-20-10-16-13(17(20)22)6-3-7-21(16)18(23)15-9-14(15)11-4-2-5-12(19)8-11/h2,4-5,8,13-16H,3,6-7,9-10H2,1H3/t13-,14+,15-,16-/m1/s1
InChIKeyAIAGHWAQOQQAID-QKPAOTATSA-N
MW332.83 g/mol
LogP2.52
Rot. Bonds2

About (4aR,7aS)-1-[(1R,2R)-2-(3-chlorophenyl)cyclopropanecarbonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one

(4aR,7aS)-1-[(1R,2R)-2-(3-chlorophenyl)cyclopropanecarbonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 136582569) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is (4aR,7aS)-1-[(1R,2R)-2-(3-chlorophenyl)cyclopropanecarbonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aR,7aS)-1-[(1R,2R)-2-(3-chlorophenyl)cyclopropanecarbonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
PubChem CID136582569
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name(4aR,7aS)-1-[(1R,2R)-2-(3-chlorophenyl)cyclopropanecarbonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
SMILESCN1C[C@@H]2[C@@H](CCCN2C(=O)[C@@H]2C[C@H]2c2cccc(Cl)c2)C1=O
InChIInChI=1S/C18H21ClN2O2/c1-20-10-16-13(17(20)22)6-3-7-21(16)18(23)15-9-14(15)11-4-2-5-12(19)8-11/h2,4-5,8,13-16H,3,6-7,9-10H2,1H3/t13-,14+,15-,16-/m1/s1
InChIKeyAIAGHWAQOQQAID-QKPAOTATSA-N
XLogP2.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,7aS)-1-[(1R,2R)-2-(3-chlorophenyl)cyclopropanecarbonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]methanone
CID 125151836
[2-(3-chlorophenyl)cyclopropyl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119489930
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]methanone
CID 125146800
2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60950016
[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 98767571
(4-aminopiperidin-1-yl)-[2-(3-chlorophenyl)cyclopropyl]methanone
CID 119374366
1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]ethanone
CID 39239299
2-(3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 23423018
[2-(3-chlorophenyl)cyclopropyl]-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 71866034
[(1S,2R)-2-(3-methylphenyl)cyclopropyl]-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 129427757
[2-(3-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone
CID 119415861
[4-(aminomethyl)piperidin-1-yl]-[2-(3-chlorophenyl)cyclopropyl]methanone
CID 119423325

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-[(1R,2R)-2-(3-chlorophenyl)cyclopropanecarbonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aR,7aS)-1-[(1R,2R)-2-(3-chlorophenyl)cyclopropanecarbonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one (CID 136582569) is (4aR,7aS)-1-[(1R,2R)-2-(3-chlorophenyl)cyclopropanecarbonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aR,7aS)-1-[(1R,2R)-2-(3-chlorophenyl)cyclopropanecarbonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aR,7aS)-1-[(1R,2R)-2-(3-chlorophenyl)cyclopropanecarbonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one is CN1C[C@@H]2[C@@H](CCCN2C(=O)[C@@H]2C[C@H]2c2cccc(Cl)c2)C1=O.
What is the InChIKey of (4aR,7aS)-1-[(1R,2R)-2-(3-chlorophenyl)cyclopropanecarbonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is AIAGHWAQOQQAID-QKPAOTATSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-20-10-16-13(17(20)22)6-3-7-21(16)18(23)15-9-14(15)11-4-2-5-12(19)8-11/h2,4-5,8,13-16H,3,6-7,9-10H2,1H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of (4aR,7aS)-1-[(1R,2R)-2-(3-chlorophenyl)cyclopropanecarbonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
(4aR,7aS)-1-[(1R,2R)-2-(3-chlorophenyl)cyclopropanecarbonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 332.83 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-[(1R,2R)-2-(3-chlorophenyl)cyclopropanecarbonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 136582569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).