(9aS)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide

C18H28N4O2 — CID 95127897

IUPAC(9aS)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
SMILESCOc1ccc(CCNC(=O)N2CCN3CCN(C)C[C@H]3C2)cc1
InChIInChI=1S/C18H28N4O2/c1-20-9-10-21-11-12-22(14-16(21)13-20)18(23)19-8-7-15-3-5-17(24-2)6-4-15/h3-6,16H,7-14H2,1-2H3,(H,19,23)/t16-/m0/s1
InChIKeyDKSXWXOXGGJCQM-INIZCTEOSA-N
MW332.45 g/mol
LogP0.88
Rot. Bonds4

About (9aS)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide

(9aS)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide (PubChem CID 95127897) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (9aS)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(9aS)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
PubChem CID95127897
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name(9aS)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
SMILESCOc1ccc(CCNC(=O)N2CCN3CCN(C)C[C@H]3C2)cc1
InChIInChI=1S/C18H28N4O2/c1-20-9-10-21-11-12-22(14-16(21)13-20)18(23)19-8-7-15-3-5-17(24-2)6-4-15/h3-6,16H,7-14H2,1-2H3,(H,19,23)/t16-/m0/s1
InChIKeyDKSXWXOXGGJCQM-INIZCTEOSA-N
XLogP0.88
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9aS)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide with MolForge

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Related Compounds

(9aR)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 98742869
4-cyclopropyl-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113103421
3-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 90505512
N-[2-(4-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 35961140
N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944346
(3R)-3-(4-methylpiperazin-1-yl)-N-(2-naphthalen-2-ylethyl)pyrrolidine-1-carboxamide
CID 126425758
2-(1-cyclopropylpiperidin-4-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 110754765
4-(cyclohexylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 55913020
N-[2-(4-methoxyphenyl)ethyl]-7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide
CID 167881078
N-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 108989697
N-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)morpholine-4-carboxamide
CID 56878321
1-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 84579645

Frequently Asked Questions

What is the IUPAC name of (9aS)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (9aS)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide (CID 95127897) is (9aS)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (9aS)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (9aS)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide is COc1ccc(CCNC(=O)N2CCN3CCN(C)C[C@H]3C2)cc1.
What is the InChIKey of (9aS)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide?
The InChIKey is DKSXWXOXGGJCQM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-20-9-10-21-11-12-22(14-16(21)13-20)18(23)19-8-7-15-3-5-17(24-2)6-4-15/h3-6,16H,7-14H2,1-2H3,(H,19,23)/t16-/m0/s1.
What are the key properties of (9aS)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide?
(9aS)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide has a molecular weight of 332.45 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 95127897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).