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

C20H29N3O — CID 93118728

IUPAC(4aS,5R)-3-cyclopentyl-N-ethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCCNC(=O)[C@@H]1Cc2ccccc2N2CCN(C3CCCC3)C[C@H]12
InChIInChI=1S/C20H29N3O/c1-2-21-20(24)17-13-15-7-3-6-10-18(15)23-12-11-22(14-19(17)23)16-8-4-5-9-16/h3,6-7,10,16-17,19H,2,4-5,8-9,11-14H2,1H3,(H,21,24)/t17-,19-/m1/s1
InChIKeyAZOFKZBPDBKXQA-IEBWSBKVSA-N
MW327.47 g/mol
LogP2.43
Rot. Bonds3

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

(4aS,5R)-3-cyclopentyl-N-ethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93118728) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is (4aS,5R)-3-cyclopentyl-N-ethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5R)-3-cyclopentyl-N-ethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93118728
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name(4aS,5R)-3-cyclopentyl-N-ethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCCNC(=O)[C@@H]1Cc2ccccc2N2CCN(C3CCCC3)C[C@H]12
InChIInChI=1S/C20H29N3O/c1-2-21-20(24)17-13-15-7-3-6-10-18(15)23-12-11-22(14-19(17)23)16-8-4-5-9-16/h3,6-7,10,16-17,19H,2,4-5,8-9,11-14H2,1H3,(H,21,24)/t17-,19-/m1/s1
InChIKeyAZOFKZBPDBKXQA-IEBWSBKVSA-N
XLogP2.43
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,5S)-N-ethyl-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99731665
(4aS,5S)-3-cyclopentyl-N-(3-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119092
(4aR,5R)-N-ethyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99731341
(4aR,5R)-3-cyclopentyl-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728873
(4aR,5S)-3-cyclopentyl-8-nitro-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123297
N-ethyl-3-(2-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803548
(4aS,5S)-3-(2-cyanophenyl)-N-ethyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118938
(4aS,5S)-N-benzyl-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118648
(4aR,5R)-N-(3-methylbutyl)-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730428
(4aR,5R)-N-(2-methylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732753
(4aR,5S)-3-benzyl-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99731657
(4aS,5S)-3-(4-chlorophenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93122991

Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-3-cyclopentyl-N-ethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5R)-3-cyclopentyl-N-ethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93118728) is (4aS,5R)-3-cyclopentyl-N-ethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5R)-3-cyclopentyl-N-ethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5R)-3-cyclopentyl-N-ethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is CCNC(=O)[C@@H]1Cc2ccccc2N2CCN(C3CCCC3)C[C@H]12.
What is the InChIKey of (4aS,5R)-3-cyclopentyl-N-ethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is AZOFKZBPDBKXQA-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H29N3O/c1-2-21-20(24)17-13-15-7-3-6-10-18(15)23-12-11-22(14-19(17)23)16-8-4-5-9-16/h3,6-7,10,16-17,19H,2,4-5,8-9,11-14H2,1H3,(H,21,24)/t17-,19-/m1/s1.
What are the key properties of (4aS,5R)-3-cyclopentyl-N-ethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5R)-3-cyclopentyl-N-ethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 327.47 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-3-cyclopentyl-N-ethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93118728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).