(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

C22H28N4O3 — CID 167875693

IUPAC(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
SMILESC=CC(=O)N1CCC(C(=O)N2CC[C@@H]3[C@H](C2)NC(=O)N3C)(c2ccccc2)CC1
InChIInChI=1S/C22H28N4O3/c1-3-19(27)25-13-10-22(11-14-25,16-7-5-4-6-8-16)20(28)26-12-9-18-17(15-26)23-21(29)24(18)2/h3-8,17-18H,1,9-15H2,2H3,(H,23,29)/t17-,18+/m0/s1
InChIKeyWXXWIUKPFUJXGZ-ZWKOTPCHSA-N
MW396.49 g/mol
LogP1.36
Rot. Bonds3

About (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

(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 (PubChem CID 167875693) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167875693
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(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
SMILESC=CC(=O)N1CCC(C(=O)N2CC[C@@H]3[C@H](C2)NC(=O)N3C)(c2ccccc2)CC1
InChIInChI=1S/C22H28N4O3/c1-3-19(27)25-13-10-22(11-14-25,16-7-5-4-6-8-16)20(28)26-12-9-18-17(15-26)23-21(29)24(18)2/h3-8,17-18H,1,9-15H2,2H3,(H,23,29)/t17-,18+/m0/s1
InChIKeyWXXWIUKPFUJXGZ-ZWKOTPCHSA-N
XLogP1.36
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one
CID 166407399
(3aR,7aS)-1-methyl-5-[1-(2-methylphenyl)cyclobutanecarbonyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 120963729
tert-butyl 1-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)azetidine-3-carboxylate
CID 154802583
1-ethyl-4-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-1,4-diazepan-2-one
CID 166405931
1-[4-[(3S)-3-methylthiomorpholine-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one
CID 167766544
N-(3-methyl-2,4-dioxoimidazolidin-1-yl)-4-phenyl-1-prop-2-enoylpiperidine-4-carboxamide
CID 166405919
[(3R)-3-hydroxypyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 66262419
(3-chloropyrrolidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 63394917
1-[4-phenyl-4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 39581896
(1-phenylcyclopropyl)-(3-pyridin-4-yloxypyrrolidin-1-yl)methanone
CID 71852474
[(3S)-3-aminopyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone;hydrochloride
CID 119934201
(4-bromo-3-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 114683504

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)N1CCC(C(=O)N2CC[C@@H]3[C@H](C2)NC(=O)N3C)(c2ccccc2)CC1.
What is the InChIKey of (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?
The InChIKey is WXXWIUKPFUJXGZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-3-19(27)25-13-10-22(11-14-25,16-7-5-4-6-8-16)20(28)26-12-9-18-17(15-26)23-21(29)24(18)2/h3-8,17-18H,1,9-15H2,2H3,(H,23,29)/t17-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.49 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167875693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).