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

C23H28ClN3O2 — CID 42803490

IUPAC3-(3-chlorophenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOCCCNC(=O)C1Cc2ccccc2N2CCN(c3cccc(Cl)c3)CC12
InChIInChI=1S/C23H28ClN3O2/c1-29-13-5-10-25-23(28)20-14-17-6-2-3-9-21(17)27-12-11-26(16-22(20)27)19-8-4-7-18(24)15-19/h2-4,6-9,15,20,22H,5,10-14,16H2,1H3,(H,25,28)
InChIKeyZVMAMVJFPWYZSC-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.36
Rot. Bonds6

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

3-(3-chlorophenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 42803490) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID42803490
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name3-(3-chlorophenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOCCCNC(=O)C1Cc2ccccc2N2CCN(c3cccc(Cl)c3)CC12
InChIInChI=1S/C23H28ClN3O2/c1-29-13-5-10-25-23(28)20-14-17-6-2-3-9-21(17)27-12-11-26(16-22(20)27)19-8-4-7-18(24)15-19/h2-4,6-9,15,20,22H,5,10-14,16H2,1H3,(H,25,28)
InChIKeyZVMAMVJFPWYZSC-UHFFFAOYSA-N
XLogP3.36
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4aR,5R)-3-(3-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123003
(4aS,5S)-N-(3-methoxypropyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123584
(4aS,5R)-N-(3-methoxypropyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123583
(4aR,5R)-N-(3-methylbutyl)-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730428
(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99731087
(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
3-(3-chlorophenyl)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803741
(4aR,5R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728355
(4aS,5R)-3-(5-chloro-2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119069
(4aR,5R)-3-(4-chlorophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732211
(4aR,5S)-3-(4-methoxyphenyl)-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732589

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of 3-(3-chlorophenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 42803490) is 3-(3-chlorophenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COCCCNC(=O)C1Cc2ccccc2N2CCN(c3cccc(Cl)c3)CC12.
What is the InChIKey of 3-(3-chlorophenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is ZVMAMVJFPWYZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-29-13-5-10-25-23(28)20-14-17-6-2-3-9-21(17)27-12-11-26(16-22(20)27)19-8-4-7-18(24)15-19/h2-4,6-9,15,20,22H,5,10-14,16H2,1H3,(H,25,28).
What are the key properties of 3-(3-chlorophenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
3-(3-chlorophenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 413.95 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 42803490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).