(7S,9aR)-7-(cyclohexylmethyl)-N-(3-methoxyphenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide

C22H30N4O4 — CID 7161748

IUPAC(7S,9aR)-7-(cyclohexylmethyl)-N-(3-methoxyphenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN3C(=O)[C@H](CC4CCCCC4)NC(=O)[C@H]3C2)c1
InChIInChI=1S/C22H30N4O4/c1-30-17-9-5-8-16(13-17)23-22(29)25-10-11-26-19(14-25)20(27)24-18(21(26)28)12-15-6-3-2-4-7-15/h5,8-9,13,15,18-19H,2-4,6-7,10-12,14H2,1H3,(H,23,29)(H,24,27)/t18-,19+/m0/s1
InChIKeyMKUUEGJWQZFOFN-RBUKOAKNSA-N
MW414.51 g/mol
LogP2.21
Rot. Bonds4

About (7S,9aR)-7-(cyclohexylmethyl)-N-(3-methoxyphenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide

(7S,9aR)-7-(cyclohexylmethyl)-N-(3-methoxyphenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide (PubChem CID 7161748) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is (7S,9aR)-7-(cyclohexylmethyl)-N-(3-methoxyphenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(7S,9aR)-7-(cyclohexylmethyl)-N-(3-methoxyphenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
PubChem CID7161748
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name(7S,9aR)-7-(cyclohexylmethyl)-N-(3-methoxyphenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN3C(=O)[C@H](CC4CCCCC4)NC(=O)[C@H]3C2)c1
InChIInChI=1S/C22H30N4O4/c1-30-17-9-5-8-16(13-17)23-22(29)25-10-11-26-19(14-25)20(27)24-18(21(26)28)12-15-6-3-2-4-7-15/h5,8-9,13,15,18-19H,2-4,6-7,10-12,14H2,1H3,(H,23,29)(H,24,27)/t18-,19+/m0/s1
InChIKeyMKUUEGJWQZFOFN-RBUKOAKNSA-N
XLogP2.21
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7S,9aR)-7-(cyclohexylmethyl)-N-(3-methoxyphenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide with MolForge

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Related Compounds

(7S,9aS)-N-(3-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7161770
(7R,9aS)-N-(3-methoxyphenyl)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 163129765
(8aR)-2-cyclohexyl-N-(3-methoxyphenyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 9419667
(7S,9aR)-7-(cyclohexylmethyl)-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855220
(8aS)-2-(3-methoxyphenyl)-1,3-dioxo-N-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 163121674
N-(3-methoxyphenyl)-4-[(4-methylcyclohexyl)methyl]piperidine-1-carboxamide
CID 20930658
4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 61320986
(3R)-3-hydroxy-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63362733
(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
N-(3-methoxyphenyl)-3-[(propanoylamino)methyl]piperidine-1-carboxamide
CID 71840497
4-cyclopentyl-4-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 23071820
N-(3-methoxyphenyl)-4-(4-methylpentyl)piperazine-1-carboxamide
CID 59413874

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-(cyclohexylmethyl)-N-(3-methoxyphenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (7S,9aR)-7-(cyclohexylmethyl)-N-(3-methoxyphenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide (CID 7161748) is (7S,9aR)-7-(cyclohexylmethyl)-N-(3-methoxyphenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (7S,9aR)-7-(cyclohexylmethyl)-N-(3-methoxyphenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (7S,9aR)-7-(cyclohexylmethyl)-N-(3-methoxyphenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide is COc1cccc(NC(=O)N2CCN3C(=O)[C@H](CC4CCCCC4)NC(=O)[C@H]3C2)c1.
What is the InChIKey of (7S,9aR)-7-(cyclohexylmethyl)-N-(3-methoxyphenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The InChIKey is MKUUEGJWQZFOFN-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-30-17-9-5-8-16(13-17)23-22(29)25-10-11-26-19(14-25)20(27)24-18(21(26)28)12-15-6-3-2-4-7-15/h5,8-9,13,15,18-19H,2-4,6-7,10-12,14H2,1H3,(H,23,29)(H,24,27)/t18-,19+/m0/s1.
What are the key properties of (7S,9aR)-7-(cyclohexylmethyl)-N-(3-methoxyphenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
(7S,9aR)-7-(cyclohexylmethyl)-N-(3-methoxyphenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-(cyclohexylmethyl)-N-(3-methoxyphenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 7161748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).