(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

C28H33N5O3 — CID 126686457

IUPAC(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
SMILESCN1CCC(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)C(c2ccccc2)C1
InChIInChI=1S/C28H33N5O3/c1-30-13-12-23(22(17-30)20-10-6-3-7-11-20)29-27(35)31-14-15-32-25(18-31)26(34)33(28(32)36)24-16-21(24)19-8-4-2-5-9-19/h2-11,21-25H,12-18H2,1H3,(H,29,35)/t21-,22?,23?,24+,25+/m1/s1
InChIKeySCYKIBUHCGBKKY-AEVYTLLQSA-N
MW487.60 g/mol
LogP2.69
Rot. Bonds4

About (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

(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 (PubChem CID 126686457) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126686457
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name(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
SMILESCN1CCC(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)C(c2ccccc2)C1
InChIInChI=1S/C28H33N5O3/c1-30-13-12-23(22(17-30)20-10-6-3-7-11-20)29-27(35)31-14-15-32-25(18-31)26(34)33(28(32)36)24-16-21(24)19-8-4-2-5-9-19/h2-11,21-25H,12-18H2,1H3,(H,29,35)/t21-,22?,23?,24+,25+/m1/s1
InChIKeySCYKIBUHCGBKKY-AEVYTLLQSA-N
XLogP2.69
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCC(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)C(c2ccccc2)C1.
What is the InChIKey of (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?
The InChIKey is SCYKIBUHCGBKKY-AEVYTLLQSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-30-13-12-23(22(17-30)20-10-6-3-7-11-20)29-27(35)31-14-15-32-25(18-31)26(34)33(28(32)36)24-16-21(24)19-8-4-2-5-9-19/h2-11,21-25H,12-18H2,1H3,(H,29,35)/t21-,22?,23?,24+,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 487.60 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126686457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).