1-acetyl-N-[(7S,8aS)-2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]piperidine-4-carboxamide

C21H25ClN4O4 — CID 7050303

IUPAC1-acetyl-N-[(7S,8aS)-2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N[C@H]2CCN3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3C2)CC1
InChIInChI=1S/C21H25ClN4O4/c1-13(27)24-9-6-14(7-10-24)19(28)23-16-8-11-25-18(12-16)20(29)26(21(25)30)17-4-2-15(22)3-5-17/h2-5,14,16,18H,6-12H2,1H3,(H,23,28)/t16-,18-/m0/s1
InChIKeyPZTAQGVPLKFPRD-WMZOPIPTSA-N
MW432.91 g/mol
LogP2.01
Rot. Bonds3

About 1-acetyl-N-[(7S,8aS)-2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]piperidine-4-carboxamide

1-acetyl-N-[(7S,8aS)-2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]piperidine-4-carboxamide (PubChem CID 7050303) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is 1-acetyl-N-[(7S,8aS)-2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(7S,8aS)-2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]piperidine-4-carboxamide
PubChem CID7050303
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Name1-acetyl-N-[(7S,8aS)-2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N[C@H]2CCN3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3C2)CC1
InChIInChI=1S/C21H25ClN4O4/c1-13(27)24-9-6-14(7-10-24)19(28)23-16-8-11-25-18(12-16)20(29)26(21(25)30)17-4-2-15(22)3-5-17/h2-5,14,16,18H,6-12H2,1H3,(H,23,28)/t16-,18-/m0/s1
InChIKeyPZTAQGVPLKFPRD-WMZOPIPTSA-N
XLogP2.01
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-N-[(7S,8aS)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]piperidine-4-carboxamide
CID 7050302
N-[2-(3,4-dichlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]cyclopentanecarboxamide
CID 74509211
N-[2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]pyrazine-2-carboxamide
CID 3859825
1-(4-methylphenyl)-3-[2-(4-methylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]urea
CID 3759076
N-[(7R,8aS)-2-(3-chloro-4-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide
CID 162871476
N-[(7S,8aR)-1,3-dioxo-2-(4-propan-2-ylphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
CID 163072708
N-(1-acetylpiperidin-4-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 75218553
(7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 93242728
N-[(7R,8aS)-2-(3-chloro-4-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]thiophene-2-carboxamide
CID 163087135
N-[(7S,8aR)-1,3-dioxo-2-(4-propan-2-ylphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-1-methylpyrrole-2-carboxamide
CID 162812379
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 18121105
N-[(7S,8aS)-2-(4-bromophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide
CID 7051206

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(7S,8aS)-2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[(7S,8aS)-2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]piperidine-4-carboxamide (CID 7050303) is 1-acetyl-N-[(7S,8aS)-2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(7S,8aS)-2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[(7S,8aS)-2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N[C@H]2CCN3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3C2)CC1.
What is the InChIKey of 1-acetyl-N-[(7S,8aS)-2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]piperidine-4-carboxamide?
The InChIKey is PZTAQGVPLKFPRD-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H25ClN4O4/c1-13(27)24-9-6-14(7-10-24)19(28)23-16-8-11-25-18(12-16)20(29)26(21(25)30)17-4-2-15(22)3-5-17/h2-5,14,16,18H,6-12H2,1H3,(H,23,28)/t16-,18-/m0/s1.
What are the key properties of 1-acetyl-N-[(7S,8aS)-2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]piperidine-4-carboxamide?
1-acetyl-N-[(7S,8aS)-2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]piperidine-4-carboxamide has a molecular weight of 432.91 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(7S,8aS)-2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]piperidine-4-carboxamide is sourced from PubChem (CID 7050303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).