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

C18H23N3O3 — CID 56859076

IUPAC(7S,9aR)-2-(cyclopropylmethyl)-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(CC3CC3)C[C@H]12
InChIInChI=1S/C18H23N3O3/c22-14-5-3-12(4-6-14)9-15-18(24)21-8-7-20(10-13-1-2-13)11-16(21)17(23)19-15/h3-6,13,15-16,22H,1-2,7-11H2,(H,19,23)/t15-,16+/m0/s1
InChIKeyACQCGFPOPJZQNX-JKSUJKDBSA-N
MW329.40 g/mol
LogP0.36
Rot. Bonds4

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

(7S,9aR)-2-(cyclopropylmethyl)-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56859076) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (7S,9aR)-2-(cyclopropylmethyl)-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-2-(cyclopropylmethyl)-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56859076
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(7S,9aR)-2-(cyclopropylmethyl)-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(CC3CC3)C[C@H]12
InChIInChI=1S/C18H23N3O3/c22-14-5-3-12(4-6-14)9-15-18(24)21-8-7-20(10-13-1-2-13)11-16(21)17(23)19-15/h3-6,13,15-16,22H,1-2,7-11H2,(H,19,23)/t15-,16+/m0/s1
InChIKeyACQCGFPOPJZQNX-JKSUJKDBSA-N
XLogP0.36
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(7R,9aR)-2-(cyclohexylmethyl)-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461247
(7S,9aR)-7-[(4-hydroxyphenyl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857989
7-[(4-hydroxyphenyl)methyl]-2-(2-methoxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 78454343
(7S,9aR)-7-benzyl-2-[(4-chlorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860524
(7R,9aR)-2-(cyclopropylmethyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56853247
(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
(7S,9aR)-2,7-bis(cyclohexylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461407
(7R,9aR)-2-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461447
(7R,9aR)-2-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126462505
(7S,9aR)-7-[(4-hydroxyphenyl)methyl]-2-(naphthalene-1-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859403
(7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857857
(7R,9aR)-2-(3-fluoro-4-methylbenzoyl)-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461902

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-2-(cyclopropylmethyl)-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-2-(cyclopropylmethyl)-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56859076) is (7S,9aR)-2-(cyclopropylmethyl)-7-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-2-(cyclopropylmethyl)-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(CC3CC3)C[C@H]12.
What is the InChIKey of (7S,9aR)-2-(cyclopropylmethyl)-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is ACQCGFPOPJZQNX-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H23N3O3/c22-14-5-3-12(4-6-14)9-15-18(24)21-8-7-20(10-13-1-2-13)11-16(21)17(23)19-15/h3-6,13,15-16,22H,1-2,7-11H2,(H,19,23)/t15-,16+/m0/s1.
What are the key properties of (7S,9aR)-2-(cyclopropylmethyl)-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-2-(cyclopropylmethyl)-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 329.40 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-2-(cyclopropylmethyl)-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56859076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).