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

C26H27FN4O — CID 93118708

IUPAC(4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1Cc2ccccc2N2CCN(Cc3ccc(F)cc3)C[C@H]12
InChIInChI=1S/C26H27FN4O/c27-22-9-7-19(8-10-22)17-30-12-13-31-24-6-2-1-5-21(24)14-23(25(31)18-30)26(32)29-16-20-4-3-11-28-15-20/h1-11,15,23,25H,12-14,16-18H2,(H,29,32)/t23-,25-/m1/s1
InChIKeyAKMNKAGVPZLBCJ-ILBGXUMGSA-N
MW430.53 g/mol
LogP3.40
Rot. Bonds5

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

(4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93118708) has the molecular formula C26H27FN4O and a molecular weight of 430.53 g/mol. Its IUPAC name is (4aS,5R)-3-[(4-fluorophenyl)methyl]-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)methyl]-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93118708
Molecular FormulaC26H27FN4O
Molecular Weight430.53 g/mol
Exact Mass430.22
IUPAC Name(4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1Cc2ccccc2N2CCN(Cc3ccc(F)cc3)C[C@H]12
InChIInChI=1S/C26H27FN4O/c27-22-9-7-19(8-10-22)17-30-12-13-31-24-6-2-1-5-21(24)14-23(25(31)18-30)26(32)29-16-20-4-3-11-28-15-20/h1-11,15,23,25H,12-14,16-18H2,(H,29,32)/t23-,25-/m1/s1
InChIKeyAKMNKAGVPZLBCJ-ILBGXUMGSA-N
XLogP3.40
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,5R)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118636
(4aS,5R)-N-benzyl-3-[(4-chlorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118665
(4aR,5R)-3-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732461
(4aS,5S)-3-(2-morpholin-4-yl-2-oxoethyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118745
(4aS,5R)-3-(2-morpholin-4-yl-2-oxoethyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118746
(4aR,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123065
(4aR,5R)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123066
(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,5R)-N-benzyl-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897833
3-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803509
(4aS,5S)-3-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119083
(4aS,5S)-N,3-bis[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728717

Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-3-[(4-fluorophenyl)methyl]-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)methyl]-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93118708) is (4aS,5R)-3-[(4-fluorophenyl)methyl]-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)methyl]-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)methyl]-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NCc1cccnc1)[C@@H]1Cc2ccccc2N2CCN(Cc3ccc(F)cc3)C[C@H]12.
What is the InChIKey of (4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is AKMNKAGVPZLBCJ-ILBGXUMGSA-N. The full InChI is InChI=1S/C26H27FN4O/c27-22-9-7-19(8-10-22)17-30-12-13-31-24-6-2-1-5-21(24)14-23(25(31)18-30)26(32)29-16-20-4-3-11-28-15-20/h1-11,15,23,25H,12-14,16-18H2,(H,29,32)/t23-,25-/m1/s1.
What are the key properties of (4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 3.40, 5 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)methyl]-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93118708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).