(4aR,5S)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C24H32N6O2 — CID 93122972

IUPAC(4aR,5S)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCCCN1CCOCC1)[C@H]1Cc2ccccc2N2CCN(c3ncccn3)C[C@@H]12
InChIInChI=1S/C24H32N6O2/c31-23(25-9-4-10-28-13-15-32-16-14-28)20-17-19-5-1-2-6-21(19)30-12-11-29(18-22(20)30)24-26-7-3-8-27-24/h1-3,5-8,20,22H,4,9-18H2,(H,25,31)/t20-,22-/m0/s1
InChIKeyHEJOCFWGJPBAMR-UNMCSNQZSA-N
MW436.56 g/mol
LogP1.18
Rot. Bonds6

About (4aR,5S)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5S)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93122972) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is (4aR,5S)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5S)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93122972
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name(4aR,5S)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCCCN1CCOCC1)[C@H]1Cc2ccccc2N2CCN(c3ncccn3)C[C@@H]12
InChIInChI=1S/C24H32N6O2/c31-23(25-9-4-10-28-13-15-32-16-14-28)20-17-19-5-1-2-6-21(19)30-12-11-29(18-22(20)30)24-26-7-3-8-27-24/h1-3,5-8,20,22H,4,9-18H2,(H,25,31)/t20-,22-/m0/s1
InChIKeyHEJOCFWGJPBAMR-UNMCSNQZSA-N
XLogP1.18
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aR,5S)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide with MolForge

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Related Compounds

(4aR,5R)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93122973
(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,5R)-3-(3-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123003
(4aR,5R)-N-(2-methylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732753
(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-cyanophenyl)-N-(3-morpholin-4-ylpropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129424357
N-(2-piperidin-1-ylethyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803704
(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
(4aR,5R)-N-(3-methylbutyl)-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730428
(4aS,5S)-3-pyrimidin-2-yl-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123529
(4aR,5R)-3-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732734
(4aR,5S)-N-ethyl-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99731665

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aR,5S)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93122972) is (4aR,5S)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5S)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5S)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NCCCN1CCOCC1)[C@H]1Cc2ccccc2N2CCN(c3ncccn3)C[C@@H]12.
What is the InChIKey of (4aR,5S)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is HEJOCFWGJPBAMR-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H32N6O2/c31-23(25-9-4-10-28-13-15-32-16-14-28)20-17-19-5-1-2-6-21(19)30-12-11-29(18-22(20)30)24-26-7-3-8-27-24/h1-3,5-8,20,22H,4,9-18H2,(H,25,31)/t20-,22-/m0/s1.
What are the key properties of (4aR,5S)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5S)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93122972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).