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

C16H19N3O5 — CID 126461749

IUPAC(7R,9aR)-7-(hydroxymethyl)-2-(4-methoxybenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCOc1ccc(C(=O)N2CCN3C(=O)[C@@H](CO)NC(=O)[C@H]3C2)cc1
InChIInChI=1S/C16H19N3O5/c1-24-11-4-2-10(3-5-11)15(22)18-6-7-19-13(8-18)14(21)17-12(9-20)16(19)23/h2-5,12-13,20H,6-9H2,1H3,(H,17,21)/t12-,13-/m1/s1
InChIKeyNRMDRANDYLPTED-CHWSQXEVSA-N
MW333.34 g/mol
LogP-1.16
Rot. Bonds3

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

(7R,9aR)-7-(hydroxymethyl)-2-(4-methoxybenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 126461749) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is (7R,9aR)-7-(hydroxymethyl)-2-(4-methoxybenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7R,9aR)-7-(hydroxymethyl)-2-(4-methoxybenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID126461749
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name(7R,9aR)-7-(hydroxymethyl)-2-(4-methoxybenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCOc1ccc(C(=O)N2CCN3C(=O)[C@@H](CO)NC(=O)[C@H]3C2)cc1
InChIInChI=1S/C16H19N3O5/c1-24-11-4-2-10(3-5-11)15(22)18-6-7-19-13(8-18)14(21)17-12(9-20)16(19)23/h2-5,12-13,20H,6-9H2,1H3,(H,17,21)/t12-,13-/m1/s1
InChIKeyNRMDRANDYLPTED-CHWSQXEVSA-N
XLogP-1.16
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7R,9aR)-7-(hydroxymethyl)-2-(4-methoxybenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

(7S,9aR)-2-(4-chlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856861
(7R,9aR)-7-(hydroxymethyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857921
(7S,9aR)-2-(4-chlorobenzoyl)-7-ethyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461689
(7R,9aR)-2-(3-fluorobenzoyl)-7-[(4-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 163122096
(7S,9aS)-2-(2-methoxyacetyl)-7-[(4-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 7156132
(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
(7S,9aR)-7-[(4-methoxyphenyl)methyl]-2-(1-methylpyrrole-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 7161769
(7S,9aR)-7-(hydroxymethyl)-2-(thiophene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461409
(7S,9aR)-7-(cyclohexylmethyl)-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855220
(7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859130
(7S,9aS)-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-N-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7156136
(7R,9aR)-7-[(4-hydroxyphenyl)methyl]-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461917

Frequently Asked Questions

What is the IUPAC name of (7R,9aR)-7-(hydroxymethyl)-2-(4-methoxybenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7R,9aR)-7-(hydroxymethyl)-2-(4-methoxybenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 126461749) is (7R,9aR)-7-(hydroxymethyl)-2-(4-methoxybenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7R,9aR)-7-(hydroxymethyl)-2-(4-methoxybenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7R,9aR)-7-(hydroxymethyl)-2-(4-methoxybenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is COc1ccc(C(=O)N2CCN3C(=O)[C@@H](CO)NC(=O)[C@H]3C2)cc1.
What is the InChIKey of (7R,9aR)-7-(hydroxymethyl)-2-(4-methoxybenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is NRMDRANDYLPTED-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-24-11-4-2-10(3-5-11)15(22)18-6-7-19-13(8-18)14(21)17-12(9-20)16(19)23/h2-5,12-13,20H,6-9H2,1H3,(H,17,21)/t12-,13-/m1/s1.
What are the key properties of (7R,9aR)-7-(hydroxymethyl)-2-(4-methoxybenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7R,9aR)-7-(hydroxymethyl)-2-(4-methoxybenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 333.34 g/mol, XLogP of -1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9aR)-7-(hydroxymethyl)-2-(4-methoxybenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 126461749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).