(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

C27H35FN4O3 — CID 99730512

IUPAC(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
SMILESCOc1ccc2c(c1)N1CCN(c3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCCCN1CCOCC1)C2
InChIInChI=1S/C27H35FN4O3/c1-34-23-8-3-20-17-24(27(33)29-9-2-10-30-13-15-35-16-14-30)26-19-31(11-12-32(26)25(20)18-23)22-6-4-21(28)5-7-22/h3-8,18,24,26H,2,9-17,19H2,1H3,(H,29,33)/t24-,26+/m0/s1
InChIKeyQPJJCASWRFQJPY-AZGAKELHSA-N
MW482.60 g/mol
LogP2.54
Rot. Bonds7

About (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

(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 (PubChem CID 99730512) has the molecular formula C27H35FN4O3 and a molecular weight of 482.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99730512
Molecular FormulaC27H35FN4O3
Molecular Weight482.60 g/mol
Exact Mass482.27
IUPAC Name(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
SMILESCOc1ccc2c(c1)N1CCN(c3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCCCN1CCOCC1)C2
InChIInChI=1S/C27H35FN4O3/c1-34-23-8-3-20-17-24(27(33)29-9-2-10-30-13-15-35-16-14-30)26-19-31(11-12-32(26)25(20)18-23)22-6-4-21(28)5-7-22/h3-8,18,24,26H,2,9-17,19H2,1H3,(H,29,33)/t24-,26+/m0/s1
InChIKeyQPJJCASWRFQJPY-AZGAKELHSA-N
XLogP2.54
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125486
(4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(2-morpholin-4-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125512
(4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125483
(4aR,5R)-N-benzyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897753
(4aR,5R)-9-methoxy-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730688
(4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-pyridin-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119605
(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)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119685
(4aS,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623847
(4aR,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100898820
(4aS,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125480
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)N1CCN(c3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCCCN1CCOCC1)C2.
What is the InChIKey of (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?
The InChIKey is QPJJCASWRFQJPY-AZGAKELHSA-N. The full InChI is InChI=1S/C27H35FN4O3/c1-34-23-8-3-20-17-24(27(33)29-9-2-10-30-13-15-35-16-14-30)26-19-31(11-12-32(26)25(20)18-23)22-6-4-21(28)5-7-22/h3-8,18,24,26H,2,9-17,19H2,1H3,(H,29,33)/t24-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 482.60 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99730512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).