(7R,9aR)-7-(2-methylpropyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C22H25N3O3 — CID 56852584

IUPAC(7R,9aR)-7-(2-methylpropyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC(C)C[C@H]1NC(=O)[C@H]2CN(C(=O)c3ccc4ccccc4c3)CCN2C1=O
InChIInChI=1S/C22H25N3O3/c1-14(2)11-18-22(28)25-10-9-24(13-19(25)20(26)23-18)21(27)17-8-7-15-5-3-4-6-16(15)12-17/h3-8,12,14,18-19H,9-11,13H2,1-2H3,(H,23,26)/t18-,19-/m1/s1
InChIKeyJEHMWCCSRIZXAK-RTBURBONSA-N
MW379.46 g/mol
LogP2.04
Rot. Bonds3

About (7R,9aR)-7-(2-methylpropyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7R,9aR)-7-(2-methylpropyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56852584) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (7R,9aR)-7-(2-methylpropyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7R,9aR)-7-(2-methylpropyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56852584
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(7R,9aR)-7-(2-methylpropyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC(C)C[C@H]1NC(=O)[C@H]2CN(C(=O)c3ccc4ccccc4c3)CCN2C1=O
InChIInChI=1S/C22H25N3O3/c1-14(2)11-18-22(28)25-10-9-24(13-19(25)20(26)23-18)21(27)17-8-7-15-5-3-4-6-16(15)12-17/h3-8,12,14,18-19H,9-11,13H2,1-2H3,(H,23,26)/t18-,19-/m1/s1
InChIKeyJEHMWCCSRIZXAK-RTBURBONSA-N
XLogP2.04
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7R,9aR)-7-(2-methylpropyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7R,9aR)-7-(2-methylpropyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56852584) is (7R,9aR)-7-(2-methylpropyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7R,9aR)-7-(2-methylpropyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7R,9aR)-7-(2-methylpropyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CC(C)C[C@H]1NC(=O)[C@H]2CN(C(=O)c3ccc4ccccc4c3)CCN2C1=O.
What is the InChIKey of (7R,9aR)-7-(2-methylpropyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is JEHMWCCSRIZXAK-RTBURBONSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14(2)11-18-22(28)25-10-9-24(13-19(25)20(26)23-18)21(27)17-8-7-15-5-3-4-6-16(15)12-17/h3-8,12,14,18-19H,9-11,13H2,1-2H3,(H,23,26)/t18-,19-/m1/s1.
What are the key properties of (7R,9aR)-7-(2-methylpropyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7R,9aR)-7-(2-methylpropyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 379.46 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9aR)-7-(2-methylpropyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56852584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).