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

C21H27N5O — CID 99732753

IUPAC(4aR,5R)-N-(2-methylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1Cc2ccccc2N2CCN(c3ncccn3)C[C@@H]12
InChIInChI=1S/C21H27N5O/c1-15(2)13-24-20(27)17-12-16-6-3-4-7-18(16)26-11-10-25(14-19(17)26)21-22-8-5-9-23-21/h3-9,15,17,19H,10-14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1
InChIKeyOUGWSOGKVNSSQN-MJGOQNOKSA-N
MW365.48 g/mol
LogP2.12
Rot. Bonds4

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

(4aR,5R)-N-(2-methylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 99732753) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is (4aR,5R)-N-(2-methylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5R)-N-(2-methylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID99732753
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name(4aR,5R)-N-(2-methylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1Cc2ccccc2N2CCN(c3ncccn3)C[C@@H]12
InChIInChI=1S/C21H27N5O/c1-15(2)13-24-20(27)17-12-16-6-3-4-7-18(16)26-11-10-25(14-19(17)26)21-22-8-5-9-23-21/h3-9,15,17,19H,10-14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1
InChIKeyOUGWSOGKVNSSQN-MJGOQNOKSA-N
XLogP2.12
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,5R)-N-(2-methylpropyl)-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

(4aS,5S)-3-(4-chlorophenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93122991
3-(2-methoxyphenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803459
(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
(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
(4aR,5R)-N-(3-methylbutyl)-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730428
(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)-N-(2-methylpropyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123578
(4aR,5S)-N-ethyl-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99731665
(4aR,5S)-3-(4-fluorophenyl)-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730653
(4aS,5S)-N-benzyl-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118648
(4aR,5R)-N-ethyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99731341
(4aR,5R)-9-methoxy-3-(4-methylphenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100898922

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-N-(2-methylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aR,5R)-N-(2-methylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 99732753) is (4aR,5R)-N-(2-methylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5R)-N-(2-methylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5R)-N-(2-methylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is CC(C)CNC(=O)[C@@H]1Cc2ccccc2N2CCN(c3ncccn3)C[C@@H]12.
What is the InChIKey of (4aR,5R)-N-(2-methylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is OUGWSOGKVNSSQN-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H27N5O/c1-15(2)13-24-20(27)17-12-16-6-3-4-7-18(16)26-11-10-25(14-19(17)26)21-22-8-5-9-23-21/h3-9,15,17,19H,10-14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1.
What are the key properties of (4aR,5R)-N-(2-methylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5R)-N-(2-methylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R)-N-(2-methylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 99732753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).