(4R,9aR)-4-phenyl-2-(2-phenylethyl)-4,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,3-dione;hydrochloride

C22H25ClN2O2 — CID 57328011

IUPAC(4R,9aR)-4-phenyl-2-(2-phenylethyl)-4,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,3-dione;hydrochloride
SMILESCl.O=C1[C@H]2CCCCN2[C@H](c2ccccc2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C22H24N2O2.ClH/c25-21-19-13-7-8-15-23(19)20(18-11-5-2-6-12-18)22(26)24(21)16-14-17-9-3-1-4-10-17;/h1-6,9-12,19-20H,7-8,13-16H2;1H/t19-,20-;/m1./s1
InChIKeyCAATXFBVTLNPOW-GZJHNZOKSA-N
MW384.91 g/mol
LogP3.62
Rot. Bonds4

About (4R,9aR)-4-phenyl-2-(2-phenylethyl)-4,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,3-dione;hydrochloride

(4R,9aR)-4-phenyl-2-(2-phenylethyl)-4,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,3-dione;hydrochloride (PubChem CID 57328011) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is (4R,9aR)-4-phenyl-2-(2-phenylethyl)-4,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,3-dione;hydrochloride.

Molecular Properties

Compound Name(4R,9aR)-4-phenyl-2-(2-phenylethyl)-4,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,3-dione;hydrochloride
PubChem CID57328011
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name(4R,9aR)-4-phenyl-2-(2-phenylethyl)-4,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,3-dione;hydrochloride
SMILESCl.O=C1[C@H]2CCCCN2[C@H](c2ccccc2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C22H24N2O2.ClH/c25-21-19-13-7-8-15-23(19)20(18-11-5-2-6-12-18)22(26)24(21)16-14-17-9-3-1-4-10-17;/h1-6,9-12,19-20H,7-8,13-16H2;1H/t19-,20-;/m1./s1
InChIKeyCAATXFBVTLNPOW-GZJHNZOKSA-N
XLogP3.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
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(4R,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
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2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17359933
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CID 57397356
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(3S,9aS)-3-benzyl-2-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
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4-phenyl-1-(2-phenylethyl)piperidine
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Frequently Asked Questions

What is the IUPAC name of (4R,9aR)-4-phenyl-2-(2-phenylethyl)-4,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,3-dione;hydrochloride?
The IUPAC name of (4R,9aR)-4-phenyl-2-(2-phenylethyl)-4,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,3-dione;hydrochloride (CID 57328011) is (4R,9aR)-4-phenyl-2-(2-phenylethyl)-4,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,3-dione;hydrochloride.
What is the SMILES notation for (4R,9aR)-4-phenyl-2-(2-phenylethyl)-4,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,3-dione;hydrochloride?
The canonical SMILES for (4R,9aR)-4-phenyl-2-(2-phenylethyl)-4,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,3-dione;hydrochloride is Cl.O=C1[C@H]2CCCCN2[C@H](c2ccccc2)C(=O)N1CCc1ccccc1.
What is the InChIKey of (4R,9aR)-4-phenyl-2-(2-phenylethyl)-4,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,3-dione;hydrochloride?
The InChIKey is CAATXFBVTLNPOW-GZJHNZOKSA-N. The full InChI is InChI=1S/C22H24N2O2.ClH/c25-21-19-13-7-8-15-23(19)20(18-11-5-2-6-12-18)22(26)24(21)16-14-17-9-3-1-4-10-17;/h1-6,9-12,19-20H,7-8,13-16H2;1H/t19-,20-;/m1./s1.
What are the key properties of (4R,9aR)-4-phenyl-2-(2-phenylethyl)-4,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,3-dione;hydrochloride?
(4R,9aR)-4-phenyl-2-(2-phenylethyl)-4,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,3-dione;hydrochloride has a molecular weight of 384.91 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9aR)-4-phenyl-2-(2-phenylethyl)-4,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,3-dione;hydrochloride is sourced from PubChem (CID 57328011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).