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

C26H28N4O2 — CID 129428146

IUPAC(4aS,5S)-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1cccc(N2CCN3c4ccccc4C[C@H](C(=O)NCc4ccncc4)[C@H]3C2)c1
InChIInChI=1S/C26H28N4O2/c1-32-22-7-4-6-21(16-22)29-13-14-30-24-8-3-2-5-20(24)15-23(25(30)18-29)26(31)28-17-19-9-11-27-12-10-19/h2-12,16,23,25H,13-15,17-18H2,1H3,(H,28,31)/t23-,25+/m0/s1
InChIKeyOIFWVQYTVWIESS-UKILVPOCSA-N
MW428.54 g/mol
LogP3.27
Rot. Bonds5

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

(4aS,5S)-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 129428146) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (4aS,5S)-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5S)-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID129428146
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name(4aS,5S)-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1cccc(N2CCN3c4ccccc4C[C@H](C(=O)NCc4ccncc4)[C@H]3C2)c1
InChIInChI=1S/C26H28N4O2/c1-32-22-7-4-6-21(16-22)29-13-14-30-24-8-3-2-5-20(24)15-23(25(30)18-29)26(31)28-17-19-9-11-27-12-10-19/h2-12,16,23,25H,13-15,17-18H2,1H3,(H,28,31)/t23-,25+/m0/s1
InChIKeyOIFWVQYTVWIESS-UKILVPOCSA-N
XLogP3.27
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4aS,5S)-N-benzyl-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730239
(4aS,5S)-N-benzyl-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118648
(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)-N-benzyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897753
(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-[2-(4-methoxyphenyl)ethyl]-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730430
(4aS,5R)-N-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129428428
(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-[(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,5R)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623719
(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 (4aS,5S)-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5S)-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 129428146) is (4aS,5S)-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5S)-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5S)-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1cccc(N2CCN3c4ccccc4C[C@H](C(=O)NCc4ccncc4)[C@H]3C2)c1.
What is the InChIKey of (4aS,5S)-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is OIFWVQYTVWIESS-UKILVPOCSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-32-22-7-4-6-21(16-22)29-13-14-30-24-8-3-2-5-20(24)15-23(25(30)18-29)26(31)28-17-19-9-11-27-12-10-19/h2-12,16,23,25H,13-15,17-18H2,1H3,(H,28,31)/t23-,25+/m0/s1.
What are the key properties of (4aS,5S)-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5S)-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 129428146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).