(4aR,7aS)-1-[3-(2,4-dimethylphenyl)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C18H24N2O2 — CID 100697363

IUPAC(4aR,7aS)-1-[3-(2,4-dimethylphenyl)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(CCC(=O)N2CCC[C@H]3C(=O)NC[C@H]32)c(C)c1
InChIInChI=1S/C18H24N2O2/c1-12-5-6-14(13(2)10-12)7-8-17(21)20-9-3-4-15-16(20)11-19-18(15)22/h5-6,10,15-16H,3-4,7-9,11H2,1-2H3,(H,19,22)/t15-,16-/m1/s1
InChIKeyGHHWARMEJVARFC-HZPDHXFCSA-N
MW300.40 g/mol
LogP1.97
Rot. Bonds3

About (4aR,7aS)-1-[3-(2,4-dimethylphenyl)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

(4aR,7aS)-1-[3-(2,4-dimethylphenyl)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 100697363) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (4aR,7aS)-1-[3-(2,4-dimethylphenyl)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aR,7aS)-1-[3-(2,4-dimethylphenyl)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID100697363
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name(4aR,7aS)-1-[3-(2,4-dimethylphenyl)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(CCC(=O)N2CCC[C@H]3C(=O)NC[C@H]32)c(C)c1
InChIInChI=1S/C18H24N2O2/c1-12-5-6-14(13(2)10-12)7-8-17(21)20-9-3-4-15-16(20)11-19-18(15)22/h5-6,10,15-16H,3-4,7-9,11H2,1-2H3,(H,19,22)/t15-,16-/m1/s1
InChIKeyGHHWARMEJVARFC-HZPDHXFCSA-N
XLogP1.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,7aS)-1-[3-(2,4-dimethylphenyl)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

N-cyclopropyl-1-[3-(2,4-dimethylphenyl)propanoyl]pyrrolidine-2-carboxamide
CID 86924438
(4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 120684134
1-[2-(tert-butylamino)acetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195465
1-[(3S)-3-aminopiperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
CID 124628215
3-(2,4-dimethylphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119488419
1-(3-amino-4-methylpentanoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195388
1-(2-bromo-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103274766
(4aR,7aR)-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 99794215
chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 164660381
3-(2,4-dimethylphenyl)-1-piperidin-3-ylpropan-1-one
CID 82294914
(4aR,7aS)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 120684130
1-(3,4-dihydroxybenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103280802

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-[3-(2,4-dimethylphenyl)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aR,7aS)-1-[3-(2,4-dimethylphenyl)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 100697363) is (4aR,7aS)-1-[3-(2,4-dimethylphenyl)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aR,7aS)-1-[3-(2,4-dimethylphenyl)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aR,7aS)-1-[3-(2,4-dimethylphenyl)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is Cc1ccc(CCC(=O)N2CCC[C@H]3C(=O)NC[C@H]32)c(C)c1.
What is the InChIKey of (4aR,7aS)-1-[3-(2,4-dimethylphenyl)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is GHHWARMEJVARFC-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-12-5-6-14(13(2)10-12)7-8-17(21)20-9-3-4-15-16(20)11-19-18(15)22/h5-6,10,15-16H,3-4,7-9,11H2,1-2H3,(H,19,22)/t15-,16-/m1/s1.
What are the key properties of (4aR,7aS)-1-[3-(2,4-dimethylphenyl)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
(4aR,7aS)-1-[3-(2,4-dimethylphenyl)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 300.40 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-[3-(2,4-dimethylphenyl)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 100697363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).