(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

C25H31N5O3 — CID 93118745

IUPAC(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
SMILESO=C(NCc1cccnc1)[C@H]1Cc2ccccc2N2CCN(CC(=O)N3CCOCC3)C[C@H]12
InChIInChI=1S/C25H31N5O3/c31-24(29-10-12-33-13-11-29)18-28-8-9-30-22-6-2-1-5-20(22)14-21(23(30)17-28)25(32)27-16-19-4-3-7-26-15-19/h1-7,15,21,23H,8-14,16-18H2,(H,27,32)/t21-,23+/m0/s1
InChIKeyYQDQFGHEUZOBQE-JTHBVZDNSA-N
MW449.56 g/mol
LogP0.92
Rot. Bonds5

About (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

(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 (PubChem CID 93118745) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID93118745
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name(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
SMILESO=C(NCc1cccnc1)[C@H]1Cc2ccccc2N2CCN(CC(=O)N3CCOCC3)C[C@H]12
InChIInChI=1S/C25H31N5O3/c31-24(29-10-12-33-13-11-29)18-28-8-9-30-22-6-2-1-5-20(22)14-21(23(30)17-28)25(32)27-16-19-4-3-7-26-15-19/h1-7,15,21,23H,8-14,16-18H2,(H,27,32)/t21-,23+/m0/s1
InChIKeyYQDQFGHEUZOBQE-JTHBVZDNSA-N
XLogP0.92
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(4aR,5S)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897843
(4aS,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119666
(4aS,5R)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118636
(4aR,5S)-N-cyclohexyl-3-(2-morpholin-4-yl-2-oxoethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123087
(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-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129428061
(4aS,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119679
(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)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(2-pyridin-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897851
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1cccnc1)[C@H]1Cc2ccccc2N2CCN(CC(=O)N3CCOCC3)C[C@H]12.
What is the InChIKey of (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?
The InChIKey is YQDQFGHEUZOBQE-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H31N5O3/c31-24(29-10-12-33-13-11-29)18-28-8-9-30-22-6-2-1-5-20(22)14-21(23(30)17-28)25(32)27-16-19-4-3-7-26-15-19/h1-7,15,21,23H,8-14,16-18H2,(H,27,32)/t21-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.56 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 93118745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).