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

C23H28ClN3O — CID 93122991

IUPAC(4aS,5S)-3-(4-chlorophenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCC(C)CNC(=O)[C@H]1Cc2ccccc2N2CCN(c3ccc(Cl)cc3)C[C@H]12
InChIInChI=1S/C23H28ClN3O/c1-16(2)14-25-23(28)20-13-17-5-3-4-6-21(17)27-12-11-26(15-22(20)27)19-9-7-18(24)8-10-19/h3-10,16,20,22H,11-15H2,1-2H3,(H,25,28)/t20-,22+/m0/s1
InChIKeyOWZWGFQSOSHJGW-RBBKRZOGSA-N
MW397.95 g/mol
LogP3.98
Rot. Bonds4

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

(4aS,5S)-3-(4-chlorophenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93122991) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is (4aS,5S)-3-(4-chlorophenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5S)-3-(4-chlorophenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93122991
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name(4aS,5S)-3-(4-chlorophenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCC(C)CNC(=O)[C@H]1Cc2ccccc2N2CCN(c3ccc(Cl)cc3)C[C@H]12
InChIInChI=1S/C23H28ClN3O/c1-16(2)14-25-23(28)20-13-17-5-3-4-6-21(17)27-12-11-26(15-22(20)27)19-9-7-18(24)8-10-19/h3-10,16,20,22H,11-15H2,1-2H3,(H,25,28)/t20-,22+/m0/s1
InChIKeyOWZWGFQSOSHJGW-RBBKRZOGSA-N
XLogP3.98
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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,5R)-N-(3-methylbutyl)-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730428
3-(2-methoxyphenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803459
(4aR,5S)-3-(4-fluorophenyl)-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730653
(4aS,5S)-3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93122992
(4aR,5S)-N-ethyl-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99731665
(4aS,5S)-N-(2-methylpropyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123578
(4aR,5R)-N-ethyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99731341
(4aR,5R)-9-methoxy-3-(4-methylphenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100898922
(4aS,5S)-N-benzyl-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118648
(4aR,5R)-3-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732461
N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800708

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-3-(4-chlorophenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5S)-3-(4-chlorophenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93122991) is (4aS,5S)-3-(4-chlorophenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5S)-3-(4-chlorophenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5S)-3-(4-chlorophenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is CC(C)CNC(=O)[C@H]1Cc2ccccc2N2CCN(c3ccc(Cl)cc3)C[C@H]12.
What is the InChIKey of (4aS,5S)-3-(4-chlorophenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is OWZWGFQSOSHJGW-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H28ClN3O/c1-16(2)14-25-23(28)20-13-17-5-3-4-6-21(17)27-12-11-26(15-22(20)27)19-9-7-18(24)8-10-19/h3-10,16,20,22H,11-15H2,1-2H3,(H,25,28)/t20-,22+/m0/s1.
What are the key properties of (4aS,5S)-3-(4-chlorophenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5S)-3-(4-chlorophenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 397.95 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-3-(4-chlorophenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93122991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).