(4aR,7aR)-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C22H29N3O3 — CID 99794215

IUPAC(4aR,7aR)-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NC[C@H]2[C@H]1CCCN2C(=O)C1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C22H29N3O3/c26-20(9-8-16-5-2-1-3-6-16)24-13-10-17(11-14-24)22(28)25-12-4-7-18-19(25)15-23-21(18)27/h1-3,5-6,17-19H,4,7-15H2,(H,23,27)/t18-,19+/m1/s1
InChIKeyOWOKKVDIBSQTPL-MOPGFXCFSA-N
MW383.49 g/mol
LogP1.59
Rot. Bonds4

About (4aR,7aR)-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

(4aR,7aR)-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 99794215) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (4aR,7aR)-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aR,7aR)-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID99794215
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(4aR,7aR)-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NC[C@H]2[C@H]1CCCN2C(=O)C1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C22H29N3O3/c26-20(9-8-16-5-2-1-3-6-16)24-13-10-17(11-14-24)22(28)25-12-4-7-18-19(25)15-23-21(18)27/h1-3,5-6,17-19H,4,7-15H2,(H,23,27)/t18-,19+/m1/s1
InChIKeyOWOKKVDIBSQTPL-MOPGFXCFSA-N
XLogP1.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[4-(2-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 119470130
1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 6930824
1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 119635073
3-cyclohexyl-1-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one
CID 55916326
1-[4-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119487743
(8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide
CID 110201311
(1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 110199330
1-(2-oxo-3-phenylpropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196938
3-phenyl-1-[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 120997056
1-(3-phenylpropanoyl)piperidine-4-carbohydrazide
CID 54794050
(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
(3R)-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)piperidine-3-carboxylic acid
CID 103197380

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (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) is (4aR,7aR)-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aR,7aR)-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aR,7aR)-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is O=C1NC[C@H]2[C@H]1CCCN2C(=O)C1CCN(C(=O)CCc2ccccc2)CC1.
What is the InChIKey of (4aR,7aR)-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is OWOKKVDIBSQTPL-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H29N3O3/c26-20(9-8-16-5-2-1-3-6-16)24-13-10-17(11-14-24)22(28)25-12-4-7-18-19(25)15-23-21(18)27/h1-3,5-6,17-19H,4,7-15H2,(H,23,27)/t18-,19+/m1/s1.
What are the key properties of (4aR,7aR)-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
(4aR,7aR)-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 383.49 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 99794215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).