(4aS,5S)-3-cyclopentyl-N-(3-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C25H31N3O2 — CID 93119092

IUPAC(4aS,5S)-3-cyclopentyl-N-(3-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1cccc(NC(=O)[C@H]2Cc3ccccc3N3CCN(C4CCCC4)C[C@H]23)c1
InChIInChI=1S/C25H31N3O2/c1-30-21-11-6-8-19(16-21)26-25(29)22-15-18-7-2-5-12-23(18)28-14-13-27(17-24(22)28)20-9-3-4-10-20/h2,5-8,11-12,16,20,22,24H,3-4,9-10,13-15,17H2,1H3,(H,26,29)/t22-,24+/m0/s1
InChIKeyBNOFXMNAWAIVGP-LADGPHEKSA-N
MW405.54 g/mol
LogP3.94
Rot. Bonds4

About (4aS,5S)-3-cyclopentyl-N-(3-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5S)-3-cyclopentyl-N-(3-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93119092) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (4aS,5S)-3-cyclopentyl-N-(3-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5S)-3-cyclopentyl-N-(3-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93119092
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(4aS,5S)-3-cyclopentyl-N-(3-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1cccc(NC(=O)[C@H]2Cc3ccccc3N3CCN(C4CCCC4)C[C@H]23)c1
InChIInChI=1S/C25H31N3O2/c1-30-21-11-6-8-19(16-21)26-25(29)22-15-18-7-2-5-12-23(18)28-14-13-27(17-24(22)28)20-9-3-4-10-20/h2,5-8,11-12,16,20,22,24H,3-4,9-10,13-15,17H2,1H3,(H,26,29)/t22-,24+/m0/s1
InChIKeyBNOFXMNAWAIVGP-LADGPHEKSA-N
XLogP3.94
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,5R)-3-cyclopentyl-N-ethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118728
(4aR,5S)-N-(3-methoxyphenyl)-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730172
(4aR,5S)-9-methoxy-3-(4-methylphenyl)-N-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119683
(4aS,5S)-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129428146
N-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338657
cis-(1S,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-(3,5-dimethoxyphenyl)cyclohexane-1-carboxamide
CID 30880312
(4aS,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728740
3-(1-cyclohexylpiperidin-4-yl)-N-(3-methoxyphenyl)propanamide
CID 29022201
N-cyclohexyl-9-methoxy-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42804777
(3aR,4R)-4-cyano-N-(3-methoxyphenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carboxamide
CID 11919026
(8aR)-2-cyclohexyl-N-(3-methoxyphenyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 9419667
(2R)-N-(3-methoxyphenyl)azepane-2-carboxamide
CID 124509646

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-3-cyclopentyl-N-(3-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5S)-3-cyclopentyl-N-(3-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93119092) is (4aS,5S)-3-cyclopentyl-N-(3-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5S)-3-cyclopentyl-N-(3-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5S)-3-cyclopentyl-N-(3-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1cccc(NC(=O)[C@H]2Cc3ccccc3N3CCN(C4CCCC4)C[C@H]23)c1.
What is the InChIKey of (4aS,5S)-3-cyclopentyl-N-(3-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is BNOFXMNAWAIVGP-LADGPHEKSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-30-21-11-6-8-19(16-21)26-25(29)22-15-18-7-2-5-12-23(18)28-14-13-27(17-24(22)28)20-9-3-4-10-20/h2,5-8,11-12,16,20,22,24H,3-4,9-10,13-15,17H2,1H3,(H,26,29)/t22-,24+/m0/s1.
What are the key properties of (4aS,5S)-3-cyclopentyl-N-(3-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5S)-3-cyclopentyl-N-(3-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-3-cyclopentyl-N-(3-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93119092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).