(4aR,5R)-3-(3-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C26H33ClN4O2 — CID 93123003

IUPAC(4aR,5R)-3-(3-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCCCN1CCOCC1)[C@@H]1Cc2ccccc2N2CCN(c3cccc(Cl)c3)C[C@@H]12
InChIInChI=1S/C26H33ClN4O2/c27-21-6-3-7-22(18-21)30-11-12-31-24-8-2-1-5-20(24)17-23(25(31)19-30)26(32)28-9-4-10-29-13-15-33-16-14-29/h1-3,5-8,18,23,25H,4,9-17,19H2,(H,28,32)/t23-,25+/m1/s1
InChIKeyDBPWKEJQLBNDPK-NOZRDPDXSA-N
MW469.03 g/mol
LogP3.05
Rot. Bonds6

About (4aR,5R)-3-(3-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5R)-3-(3-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93123003) has the molecular formula C26H33ClN4O2 and a molecular weight of 469.03 g/mol. Its IUPAC name is (4aR,5R)-3-(3-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5R)-3-(3-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93123003
Molecular FormulaC26H33ClN4O2
Molecular Weight469.03 g/mol
Exact Mass468.23
IUPAC Name(4aR,5R)-3-(3-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCCCN1CCOCC1)[C@@H]1Cc2ccccc2N2CCN(c3cccc(Cl)c3)C[C@@H]12
InChIInChI=1S/C26H33ClN4O2/c27-21-6-3-7-22(18-21)30-11-12-31-24-8-2-1-5-20(24)17-23(25(31)19-30)26(32)28-9-4-10-29-13-15-33-16-14-29/h1-3,5-8,18,23,25H,4,9-17,19H2,(H,28,32)/t23-,25+/m1/s1
InChIKeyDBPWKEJQLBNDPK-NOZRDPDXSA-N
XLogP3.05
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aR,5R)-3-(3-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide with MolForge

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Related Compounds

(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,5R)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93122973
(4aR,5S)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93122972
3-(3-chlorophenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803490
(4aS,5S)-N-(3-morpholin-4-ylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93122894
(4aS,5S)-3-(4-fluorophenyl)-9-methoxy-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730512
(4aS,5S)-3-(2-cyanophenyl)-N-(3-morpholin-4-ylpropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129424357
(4aS,5S)-3-(4-chlorophenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93122991
(4aR,5R)-N-(3-methylbutyl)-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730428
(4aR,5S)-N-ethyl-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99731665
(4aS,5S)-N-benzyl-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118648
3-(3-chlorophenyl)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803741

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-3-(3-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (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) is (4aR,5R)-3-(3-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5R)-3-(3-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5R)-3-(3-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NCCCN1CCOCC1)[C@@H]1Cc2ccccc2N2CCN(c3cccc(Cl)c3)C[C@@H]12.
What is the InChIKey of (4aR,5R)-3-(3-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is DBPWKEJQLBNDPK-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H33ClN4O2/c27-21-6-3-7-22(18-21)30-11-12-31-24-8-2-1-5-20(24)17-23(25(31)19-30)26(32)28-9-4-10-29-13-15-33-16-14-29/h1-3,5-8,18,23,25H,4,9-17,19H2,(H,28,32)/t23-,25+/m1/s1.
What are the key properties of (4aR,5R)-3-(3-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5R)-3-(3-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 469.03 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R)-3-(3-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93123003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).