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

C24H31N5O2 — CID 56860184

IUPAC(7S,9aR)-7-(cyclohexylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](CC2CCCCC2)C(=O)N2CCN(Cc3cnn(-c4ccccc4)c3)C[C@H]12
InChIInChI=1S/C24H31N5O2/c30-23-22-17-27(15-19-14-25-29(16-19)20-9-5-2-6-10-20)11-12-28(22)24(31)21(26-23)13-18-7-3-1-4-8-18/h2,5-6,9-10,14,16,18,21-22H,1,3-4,7-8,11-13,15,17H2,(H,26,30)/t21-,22+/m0/s1
InChIKeyRSUOPALLPSCVBM-FCHUYYIVSA-N
MW421.55 g/mol
LogP2.35
Rot. Bonds5

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

(7S,9aR)-7-(cyclohexylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56860184) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is (7S,9aR)-7-(cyclohexylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-7-(cyclohexylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56860184
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name(7S,9aR)-7-(cyclohexylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](CC2CCCCC2)C(=O)N2CCN(Cc3cnn(-c4ccccc4)c3)C[C@H]12
InChIInChI=1S/C24H31N5O2/c30-23-22-17-27(15-19-14-25-29(16-19)20-9-5-2-6-10-20)11-12-28(22)24(31)21(26-23)13-18-7-3-1-4-8-18/h2,5-6,9-10,14,16,18,21-22H,1,3-4,7-8,11-13,15,17H2,(H,26,30)/t21-,22+/m0/s1
InChIKeyRSUOPALLPSCVBM-FCHUYYIVSA-N
XLogP2.35
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S,9aR)-7-(cyclohexylmethyl)-2-[(1-phenylpyrazol-4-yl)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-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856618
(7S,9aR)-7-(hydroxymethyl)-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857964
(7R,9aR)-2-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461069
(7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856270
(7S,9aR)-7-(cyclohexylmethyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857640
(7R,9aR)-7-methyl-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859834
(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-chlorophenyl)methyl]-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 131925308
(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
(7S,9aR)-2,7-bis(cyclohexylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461407
(7S,9aR)-7-ethyl-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856127
(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

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-(cyclohexylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-7-(cyclohexylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56860184) is (7S,9aR)-7-(cyclohexylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-7-(cyclohexylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-7-(cyclohexylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1N[C@@H](CC2CCCCC2)C(=O)N2CCN(Cc3cnn(-c4ccccc4)c3)C[C@H]12.
What is the InChIKey of (7S,9aR)-7-(cyclohexylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is RSUOPALLPSCVBM-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H31N5O2/c30-23-22-17-27(15-19-14-25-29(16-19)20-9-5-2-6-10-20)11-12-28(22)24(31)21(26-23)13-18-7-3-1-4-8-18/h2,5-6,9-10,14,16,18,21-22H,1,3-4,7-8,11-13,15,17H2,(H,26,30)/t21-,22+/m0/s1.
What are the key properties of (7S,9aR)-7-(cyclohexylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-(cyclohexylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 421.55 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-(cyclohexylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56860184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).