(4aS,5S)-3-benzyl-2'-(4-chlorophenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one

C28H27ClN4O — CID 92823727

IUPAC(4aS,5S)-3-benzyl-2'-(4-chlorophenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1ccccc1N1CCN(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C28H27ClN4O/c1-20-28(27(34)33(30-20)24-13-11-23(29)12-14-24)17-22-9-5-6-10-25(22)32-16-15-31(19-26(28)32)18-21-7-3-2-4-8-21/h2-14,26H,15-19H2,1H3/t26-,28-/m1/s1
InChIKeyGLZLEXLSPBJSHG-IXCJQBJRSA-N
MW471.00 g/mol
LogP5.00
Rot. Bonds3

About (4aS,5S)-3-benzyl-2'-(4-chlorophenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one

(4aS,5S)-3-benzyl-2'-(4-chlorophenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (PubChem CID 92823727) has the molecular formula C28H27ClN4O and a molecular weight of 471.00 g/mol. Its IUPAC name is (4aS,5S)-3-benzyl-2'-(4-chlorophenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one.

Molecular Properties

Compound Name(4aS,5S)-3-benzyl-2'-(4-chlorophenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
PubChem CID92823727
Molecular FormulaC28H27ClN4O
Molecular Weight471.00 g/mol
Exact Mass470.19
IUPAC Name(4aS,5S)-3-benzyl-2'-(4-chlorophenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1ccccc1N1CCN(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C28H27ClN4O/c1-20-28(27(34)33(30-20)24-13-11-23(29)12-14-24)17-22-9-5-6-10-25(22)32-16-15-31(19-26(28)32)18-21-7-3-2-4-8-21/h2-14,26H,15-19H2,1H3/t26-,28-/m1/s1
InChIKeyGLZLEXLSPBJSHG-IXCJQBJRSA-N
XLogP5.00
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR,5R)-3-benzyl-5'-methyl-2'-(4-methylphenyl)-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 124806017
(4aR,5R)-3-(2-hydroxyethyl)-5'-methyl-2'-(4-methylphenyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 124805705
(3S,4aR,5S)-3-benzyl-9-chloro-2'-(4-chlorophenyl)-5'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 124528210
3'-benzyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4974735
3-benzyl-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 17037064
3'-benzyl-1-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4898529
3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 17037066
(4'aS,5S)-3'-benzyl-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 29055071
(3R,4aS,5S)-3-benzyl-8-bromo-2'-(4-chlorophenyl)-5'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 124808452
3-benzyl-9-chloro-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 17037072
(4aR,5S)-3-(4-methoxyphenyl)-5'-methyl-2'-(4-methylphenyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 92823715
9-chloro-5'-methyl-2'-phenyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 17037077

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-3-benzyl-2'-(4-chlorophenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?
The IUPAC name of (4aS,5S)-3-benzyl-2'-(4-chlorophenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (CID 92823727) is (4aS,5S)-3-benzyl-2'-(4-chlorophenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one.
What is the SMILES notation for (4aS,5S)-3-benzyl-2'-(4-chlorophenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?
The canonical SMILES for (4aS,5S)-3-benzyl-2'-(4-chlorophenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one is CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1ccccc1N1CCN(Cc3ccccc3)C[C@@H]12.
What is the InChIKey of (4aS,5S)-3-benzyl-2'-(4-chlorophenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?
The InChIKey is GLZLEXLSPBJSHG-IXCJQBJRSA-N. The full InChI is InChI=1S/C28H27ClN4O/c1-20-28(27(34)33(30-20)24-13-11-23(29)12-14-24)17-22-9-5-6-10-25(22)32-16-15-31(19-26(28)32)18-21-7-3-2-4-8-21/h2-14,26H,15-19H2,1H3/t26-,28-/m1/s1.
What are the key properties of (4aS,5S)-3-benzyl-2'-(4-chlorophenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?
(4aS,5S)-3-benzyl-2'-(4-chlorophenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one has a molecular weight of 471.00 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-3-benzyl-2'-(4-chlorophenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one is sourced from PubChem (CID 92823727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).