(4aR,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C26H32FN3O2 — CID 100898820

IUPAC(4aR,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-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)NC1CCCCC1)C2
InChIInChI=1S/C26H32FN3O2/c1-32-22-12-7-18-15-23(26(31)28-20-5-3-2-4-6-20)25-17-29(13-14-30(25)24(18)16-22)21-10-8-19(27)9-11-21/h7-12,16,20,23,25H,2-6,13-15,17H2,1H3,(H,28,31)/t23-,25+/m1/s1
InChIKeyKEZFABSLONVBBS-NOZRDPDXSA-N
MW437.56 g/mol
LogP4.15
Rot. Bonds4

About (4aR,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 100898820) has the molecular formula C26H32FN3O2 and a molecular weight of 437.56 g/mol. Its IUPAC name is (4aR,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID100898820
Molecular FormulaC26H32FN3O2
Molecular Weight437.56 g/mol
Exact Mass437.25
IUPAC Name(4aR,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-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)NC1CCCCC1)C2
InChIInChI=1S/C26H32FN3O2/c1-32-22-12-7-18-15-23(26(31)28-20-5-3-2-4-6-20)25-17-29(13-14-30(25)24(18)16-22)21-10-8-19(27)9-11-21/h7-12,16,20,23,25H,2-6,13-15,17H2,1H3,(H,28,31)/t23-,25+/m1/s1
InChIKeyKEZFABSLONVBBS-NOZRDPDXSA-N
XLogP4.15
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide with MolForge

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Related Compounds

(4aS,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125480
N-cyclohexyl-9-methoxy-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42804777
(4aR,5R)-N-cyclopropyl-9-methoxy-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129427391
(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
(4aR,5R)-N-benzyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897753
(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-fluorophenyl)-9-methoxy-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730512
(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)-9-methoxy-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730688
(4aR,5S)-9-methoxy-3-(4-methylphenyl)-N-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119683
(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,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119685

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aR,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 100898820) is (4aR,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-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)NC1CCCCC1)C2.
What is the InChIKey of (4aR,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is KEZFABSLONVBBS-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H32FN3O2/c1-32-22-12-7-18-15-23(26(31)28-20-5-3-2-4-6-20)25-17-29(13-14-30(25)24(18)16-22)21-10-8-19(27)9-11-21/h7-12,16,20,23,25H,2-6,13-15,17H2,1H3,(H,28,31)/t23-,25+/m1/s1.
What are the key properties of (4aR,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 437.56 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 100898820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).