(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

C21H24N4O3 — CID 56857989

IUPAC(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
SMILESCc1cccc(CN2CCN3C(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H]3C2)n1
InChIInChI=1S/C21H24N4O3/c1-14-3-2-4-16(22-14)12-24-9-10-25-19(13-24)20(27)23-18(21(25)28)11-15-5-7-17(26)8-6-15/h2-8,18-19,26H,9-13H2,1H3,(H,23,27)/t18-,19+/m0/s1
InChIKeyJUGCEKYQCKGCTF-RBUKOAKNSA-N
MW380.45 g/mol
LogP0.85
Rot. Bonds4

About (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

(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 (PubChem CID 56857989) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56857989
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(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
SMILESCc1cccc(CN2CCN3C(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H]3C2)n1
InChIInChI=1S/C21H24N4O3/c1-14-3-2-4-16(22-14)12-24-9-10-25-19(13-24)20(27)23-18(21(25)28)11-15-5-7-17(26)8-6-15/h2-8,18-19,26H,9-13H2,1H3,(H,23,27)/t18-,19+/m0/s1
InChIKeyJUGCEKYQCKGCTF-RBUKOAKNSA-N
XLogP0.85
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(7S,9aR)-2-(cyclopropylmethyl)-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859076
(7R,9aR)-2-(cyclohexylmethyl)-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461247
(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-benzyl-2-[(4-chlorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860524
(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-[[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
(7S,9aR)-7-[(4-methoxyphenyl)methyl]-2-[(2-methylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856616
(7S,9aR)-7-[(4-chlorophenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126460853
(7S,9aR)-7-[(4-methoxyphenyl)methyl]-2-[(3-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126462041
(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)-7-[(4-chlorophenyl)methyl]-2-[(3-fluoro-4-methylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855621
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(CN2CCN3C(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H]3C2)n1.
What is the InChIKey of (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?
The InChIKey is JUGCEKYQCKGCTF-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14-3-2-4-16(22-14)12-24-9-10-25-19(13-24)20(27)23-18(21(25)28)11-15-5-7-17(26)8-6-15/h2-8,18-19,26H,9-13H2,1H3,(H,23,27)/t18-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 380.45 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56857989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).