(8aS)-N-(1-acetyl-3-phenylpiperidin-4-yl)-8a-methyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide

C30H35N5O4 — CID 126686381

IUPAC(8aS)-N-(1-acetyl-3-phenylpiperidin-4-yl)-8a-methyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
SMILESCC(=O)N1CCC(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@]3(C)C2)C(c2ccccc2)C1
InChIInChI=1S/C30H35N5O4/c1-20(36)32-14-13-25(24(18-32)22-11-7-4-8-12-22)31-28(38)33-15-16-34-29(39)35(27(37)30(34,2)19-33)26-17-23(26)21-9-5-3-6-10-21/h3-12,23-26H,13-19H2,1-2H3,(H,31,38)/t23-,24?,25?,26+,30+/m1/s1
InChIKeyWOQOWIRJXYNCKC-HXRGBGMASA-N
MW529.64 g/mol
LogP3.00
Rot. Bonds4

About (8aS)-N-(1-acetyl-3-phenylpiperidin-4-yl)-8a-methyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide

(8aS)-N-(1-acetyl-3-phenylpiperidin-4-yl)-8a-methyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide (PubChem CID 126686381) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is (8aS)-N-(1-acetyl-3-phenylpiperidin-4-yl)-8a-methyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(8aS)-N-(1-acetyl-3-phenylpiperidin-4-yl)-8a-methyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
PubChem CID126686381
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC Name(8aS)-N-(1-acetyl-3-phenylpiperidin-4-yl)-8a-methyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
SMILESCC(=O)N1CCC(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@]3(C)C2)C(c2ccccc2)C1
InChIInChI=1S/C30H35N5O4/c1-20(36)32-14-13-25(24(18-32)22-11-7-4-8-12-22)31-28(38)33-15-16-34-29(39)35(27(37)30(34,2)19-33)26-17-23(26)21-9-5-3-6-10-21/h3-12,23-26H,13-19H2,1-2H3,(H,31,38)/t23-,24?,25?,26+,30+/m1/s1
InChIKeyWOQOWIRJXYNCKC-HXRGBGMASA-N
XLogP3.00
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.00
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

8a-methyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-phenylpyrazol-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 67300450
(8aS)-N-(1-methyl-3-phenylpiperidin-4-yl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 126686457
(8aS)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(3-phenylpiperidin-1-ium-4-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide;2,2,2-trifluoroacetate
CID 67300038
4-methyl-N-(2-phenylcyclopropyl)piperidine-1-carboxamide
CID 60586425
(8aS)-N-(oxan-4-yl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 46180911
N-(2-phenylcyclopropyl)thiomorpholine-4-carboxamide
CID 23790831
1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]piperidine-4-carboxylic acid
CID 122012024
1-[(2-phenylcyclopentyl)carbamoyl]piperidine-4-carboxylic acid
CID 122001822
1-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]ethanone
CID 77144981
4-phenyl-N-(2-phenylcyclopropyl)piperazine-1-carboxamide
CID 3461621
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 134278871

Frequently Asked Questions

What is the IUPAC name of (8aS)-N-(1-acetyl-3-phenylpiperidin-4-yl)-8a-methyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The IUPAC name of (8aS)-N-(1-acetyl-3-phenylpiperidin-4-yl)-8a-methyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide (CID 126686381) is (8aS)-N-(1-acetyl-3-phenylpiperidin-4-yl)-8a-methyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide.
What is the SMILES notation for (8aS)-N-(1-acetyl-3-phenylpiperidin-4-yl)-8a-methyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The canonical SMILES for (8aS)-N-(1-acetyl-3-phenylpiperidin-4-yl)-8a-methyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide is CC(=O)N1CCC(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@]3(C)C2)C(c2ccccc2)C1.
What is the InChIKey of (8aS)-N-(1-acetyl-3-phenylpiperidin-4-yl)-8a-methyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The InChIKey is WOQOWIRJXYNCKC-HXRGBGMASA-N. The full InChI is InChI=1S/C30H35N5O4/c1-20(36)32-14-13-25(24(18-32)22-11-7-4-8-12-22)31-28(38)33-15-16-34-29(39)35(27(37)30(34,2)19-33)26-17-23(26)21-9-5-3-6-10-21/h3-12,23-26H,13-19H2,1-2H3,(H,31,38)/t23-,24?,25?,26+,30+/m1/s1.
What are the key properties of (8aS)-N-(1-acetyl-3-phenylpiperidin-4-yl)-8a-methyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
(8aS)-N-(1-acetyl-3-phenylpiperidin-4-yl)-8a-methyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-N-(1-acetyl-3-phenylpiperidin-4-yl)-8a-methyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide is sourced from PubChem (CID 126686381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).