(4aS,5R)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C25H25FN4O — CID 93118636

IUPAC(4aS,5R)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1Cc2ccccc2N2CCN(c3ccc(F)cc3)C[C@H]12
InChIInChI=1S/C25H25FN4O/c26-20-7-9-21(10-8-20)29-12-13-30-23-6-2-1-5-19(23)14-22(24(30)17-29)25(31)28-16-18-4-3-11-27-15-18/h1-11,15,22,24H,12-14,16-17H2,(H,28,31)/t22-,24-/m1/s1
InChIKeyVHMIBDWYCUMNFY-ISKFKSNPSA-N
MW416.50 g/mol
LogP3.40
Rot. Bonds4

About (4aS,5R)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5R)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93118636) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is (4aS,5R)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5R)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93118636
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name(4aS,5R)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1Cc2ccccc2N2CCN(c3ccc(F)cc3)C[C@H]12
InChIInChI=1S/C25H25FN4O/c26-20-7-9-21(10-8-20)29-12-13-30-23-6-2-1-5-19(23)14-22(24(30)17-29)25(31)28-16-18-4-3-11-27-15-18/h1-11,15,22,24H,12-14,16-17H2,(H,28,31)/t22-,24-/m1/s1
InChIKeyVHMIBDWYCUMNFY-ISKFKSNPSA-N
XLogP3.40
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118708
(4aS,5S)-3-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129428061
(4aR,5S)-3-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119050
(4aR,5R)-3-phenyl-N-(pyridin-3-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728642
(4aR,5S)-9-methoxy-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119594
(4aR,5R)-N-ethyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99731341
(4aS,5S)-3-(4-methylphenyl)-8-nitro-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623484
(4aR,5R)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623719
(4aR,5S)-3-(4-fluorophenyl)-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730653
(4aR,5R)-9-methoxy-3-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897933
(4aR,5R)-N-benzyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897753
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,5R)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5R)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93118636) is (4aS,5R)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5R)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5R)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NCc1cccnc1)[C@@H]1Cc2ccccc2N2CCN(c3ccc(F)cc3)C[C@H]12.
What is the InChIKey of (4aS,5R)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is VHMIBDWYCUMNFY-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H25FN4O/c26-20-7-9-21(10-8-20)29-12-13-30-23-6-2-1-5-19(23)14-22(24(30)17-29)25(31)28-16-18-4-3-11-27-15-18/h1-11,15,22,24H,12-14,16-17H2,(H,28,31)/t22-,24-/m1/s1.
What are the key properties of (4aS,5R)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5R)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93118636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).