(4aR,5S)-3-benzyl-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C25H33N3O — CID 99731657

IUPAC(4aR,5S)-3-benzyl-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1Cc2ccccc2N2CCN(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C25H33N3O/c1-19(2)12-13-26-25(29)22-16-21-10-6-7-11-23(21)28-15-14-27(18-24(22)28)17-20-8-4-3-5-9-20/h3-11,19,22,24H,12-18H2,1-2H3,(H,26,29)/t22-,24-/m0/s1
InChIKeyXZDIMHPBXLACDW-UPVQGACJSA-N
MW391.56 g/mol
LogP3.71
Rot. Bonds6

About (4aR,5S)-3-benzyl-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5S)-3-benzyl-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 99731657) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is (4aR,5S)-3-benzyl-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5S)-3-benzyl-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID99731657
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name(4aR,5S)-3-benzyl-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1Cc2ccccc2N2CCN(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C25H33N3O/c1-19(2)12-13-26-25(29)22-16-21-10-6-7-11-23(21)28-15-14-27(18-24(22)28)17-20-8-4-3-5-9-20/h3-11,19,22,24H,12-18H2,1-2H3,(H,26,29)/t22-,24-/m0/s1
InChIKeyXZDIMHPBXLACDW-UPVQGACJSA-N
XLogP3.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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,5R)-N-benzyl-3-[(4-chlorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118665
(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99731087
(4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125522
3-[(4-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800911
(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)-3-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119083
(4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123508
(4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123166
(4aR,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123065
(4aR,5R)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123066

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-3-benzyl-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aR,5S)-3-benzyl-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 99731657) is (4aR,5S)-3-benzyl-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5S)-3-benzyl-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5S)-3-benzyl-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is CC(C)CCNC(=O)[C@H]1Cc2ccccc2N2CCN(Cc3ccccc3)C[C@@H]12.
What is the InChIKey of (4aR,5S)-3-benzyl-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is XZDIMHPBXLACDW-UPVQGACJSA-N. The full InChI is InChI=1S/C25H33N3O/c1-19(2)12-13-26-25(29)22-16-21-10-6-7-11-23(21)28-15-14-27(18-24(22)28)17-20-8-4-3-5-9-20/h3-11,19,22,24H,12-18H2,1-2H3,(H,26,29)/t22-,24-/m0/s1.
What are the key properties of (4aR,5S)-3-benzyl-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5S)-3-benzyl-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 391.56 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-3-benzyl-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 99731657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).