(9aS)-9-oxo-N-(3-phenylmethoxyphenyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide

C21H24N4O3 — CID 97270635

IUPAC(9aS)-9-oxo-N-(3-phenylmethoxyphenyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
SMILESO=C1NCCN2CCN(C(=O)Nc3cccc(OCc4ccccc4)c3)C[C@@H]12
InChIInChI=1S/C21H24N4O3/c26-20-19-14-25(12-11-24(19)10-9-22-20)21(27)23-17-7-4-8-18(13-17)28-15-16-5-2-1-3-6-16/h1-8,13,19H,9-12,14-15H2,(H,22,26)(H,23,27)/t19-/m0/s1
InChIKeyJDVQHSHCZOFZKM-IBGZPJMESA-N
MW380.45 g/mol
LogP1.91
Rot. Bonds4

About (9aS)-9-oxo-N-(3-phenylmethoxyphenyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide

(9aS)-9-oxo-N-(3-phenylmethoxyphenyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide (PubChem CID 97270635) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (9aS)-9-oxo-N-(3-phenylmethoxyphenyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(9aS)-9-oxo-N-(3-phenylmethoxyphenyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
PubChem CID97270635
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(9aS)-9-oxo-N-(3-phenylmethoxyphenyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
SMILESO=C1NCCN2CCN(C(=O)Nc3cccc(OCc4ccccc4)c3)C[C@@H]12
InChIInChI=1S/C21H24N4O3/c26-20-19-14-25(12-11-24(19)10-9-22-20)21(27)23-17-7-4-8-18(13-17)28-15-16-5-2-1-3-6-16/h1-8,13,19H,9-12,14-15H2,(H,22,26)(H,23,27)/t19-/m0/s1
InChIKeyJDVQHSHCZOFZKM-IBGZPJMESA-N
XLogP1.91
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (9aS)-9-oxo-N-(3-phenylmethoxyphenyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (9aS)-9-oxo-N-(3-phenylmethoxyphenyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide (CID 97270635) is (9aS)-9-oxo-N-(3-phenylmethoxyphenyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (9aS)-9-oxo-N-(3-phenylmethoxyphenyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (9aS)-9-oxo-N-(3-phenylmethoxyphenyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide is O=C1NCCN2CCN(C(=O)Nc3cccc(OCc4ccccc4)c3)C[C@@H]12.
What is the InChIKey of (9aS)-9-oxo-N-(3-phenylmethoxyphenyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide?
The InChIKey is JDVQHSHCZOFZKM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N4O3/c26-20-19-14-25(12-11-24(19)10-9-22-20)21(27)23-17-7-4-8-18(13-17)28-15-16-5-2-1-3-6-16/h1-8,13,19H,9-12,14-15H2,(H,22,26)(H,23,27)/t19-/m0/s1.
What are the key properties of (9aS)-9-oxo-N-(3-phenylmethoxyphenyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide?
(9aS)-9-oxo-N-(3-phenylmethoxyphenyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-9-oxo-N-(3-phenylmethoxyphenyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 97270635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).