(7S,9aR)-2-(cyclopropylmethyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C14H23N3O2 — CID 56858051

IUPAC(7S,9aR)-2-(cyclopropylmethyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCCC[C@@H]1NC(=O)[C@H]2CN(CC3CC3)CCN2C1=O
InChIInChI=1S/C14H23N3O2/c1-2-3-11-14(19)17-7-6-16(8-10-4-5-10)9-12(17)13(18)15-11/h10-12H,2-9H2,1H3,(H,15,18)/t11-,12+/m0/s1
InChIKeyBHTAVPZUBZCRES-NWDGAFQWSA-N
MW265.36 g/mol
LogP0.21
Rot. Bonds4

About (7S,9aR)-2-(cyclopropylmethyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-2-(cyclopropylmethyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56858051) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is (7S,9aR)-2-(cyclopropylmethyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-2-(cyclopropylmethyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56858051
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name(7S,9aR)-2-(cyclopropylmethyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCCC[C@@H]1NC(=O)[C@H]2CN(CC3CC3)CCN2C1=O
InChIInChI=1S/C14H23N3O2/c1-2-3-11-14(19)17-7-6-16(8-10-4-5-10)9-12(17)13(18)15-11/h10-12H,2-9H2,1H3,(H,15,18)/t11-,12+/m0/s1
InChIKeyBHTAVPZUBZCRES-NWDGAFQWSA-N
XLogP0.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-2-(cyclopropylmethyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-2-(cyclopropylmethyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56858051) is (7S,9aR)-2-(cyclopropylmethyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-2-(cyclopropylmethyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-2-(cyclopropylmethyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CCC[C@@H]1NC(=O)[C@H]2CN(CC3CC3)CCN2C1=O.
What is the InChIKey of (7S,9aR)-2-(cyclopropylmethyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is BHTAVPZUBZCRES-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-2-3-11-14(19)17-7-6-16(8-10-4-5-10)9-12(17)13(18)15-11/h10-12H,2-9H2,1H3,(H,15,18)/t11-,12+/m0/s1.
What are the key properties of (7S,9aR)-2-(cyclopropylmethyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-2-(cyclopropylmethyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 265.36 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-2-(cyclopropylmethyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56858051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).