(4aR,5S)-9-methoxy-N-prop-2-enyl-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C21H25N5O2 — CID 99731450

IUPAC(4aR,5S)-9-methoxy-N-prop-2-enyl-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESC=CCNC(=O)[C@H]1Cc2ccc(OC)cc2N2CCN(c3cnccn3)C[C@@H]12
InChIInChI=1S/C21H25N5O2/c1-3-6-24-21(27)17-11-15-4-5-16(28-2)12-18(15)26-10-9-25(14-19(17)26)20-13-22-7-8-23-20/h3-5,7-8,12-13,17,19H,1,6,9-11,14H2,2H3,(H,24,27)/t17-,19-/m0/s1
InChIKeyARNVWPOLLMCXFK-HKUYNNGSSA-N
MW379.46 g/mol
LogP1.65
Rot. Bonds5

About (4aR,5S)-9-methoxy-N-prop-2-enyl-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5S)-9-methoxy-N-prop-2-enyl-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 99731450) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (4aR,5S)-9-methoxy-N-prop-2-enyl-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5S)-9-methoxy-N-prop-2-enyl-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID99731450
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(4aR,5S)-9-methoxy-N-prop-2-enyl-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESC=CCNC(=O)[C@H]1Cc2ccc(OC)cc2N2CCN(c3cnccn3)C[C@@H]12
InChIInChI=1S/C21H25N5O2/c1-3-6-24-21(27)17-11-15-4-5-16(28-2)12-18(15)26-10-9-25(14-19(17)26)20-13-22-7-8-23-20/h3-5,7-8,12-13,17,19H,1,6,9-11,14H2,2H3,(H,24,27)/t17-,19-/m0/s1
InChIKeyARNVWPOLLMCXFK-HKUYNNGSSA-N
XLogP1.65
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5R)-N-[(4-fluorophenyl)methyl]-9-methoxy-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125558
(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)-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)-9-methoxy-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730688
(4aS,5S)-N-benzyl-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730239
(4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-pyridin-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119605
(4aS,5S)-N-(3-methoxypropyl)-8-nitro-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123323
N-cyclopropyl-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800756
(4aS,5S)-N-[2-(dimethylamino)ethyl]-8-nitro-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119005
(4aS,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623847
(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
(4aR,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119685

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-9-methoxy-N-prop-2-enyl-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aR,5S)-9-methoxy-N-prop-2-enyl-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 99731450) is (4aR,5S)-9-methoxy-N-prop-2-enyl-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5S)-9-methoxy-N-prop-2-enyl-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5S)-9-methoxy-N-prop-2-enyl-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is C=CCNC(=O)[C@H]1Cc2ccc(OC)cc2N2CCN(c3cnccn3)C[C@@H]12.
What is the InChIKey of (4aR,5S)-9-methoxy-N-prop-2-enyl-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is ARNVWPOLLMCXFK-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-3-6-24-21(27)17-11-15-4-5-16(28-2)12-18(15)26-10-9-25(14-19(17)26)20-13-22-7-8-23-20/h3-5,7-8,12-13,17,19H,1,6,9-11,14H2,2H3,(H,24,27)/t17-,19-/m0/s1.
What are the key properties of (4aR,5S)-9-methoxy-N-prop-2-enyl-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5S)-9-methoxy-N-prop-2-enyl-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-9-methoxy-N-prop-2-enyl-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 99731450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).