9-chloro-5'-methyl-2'-phenyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one

C26H24ClN5O — CID 17037076

IUPAC9-chloro-5'-methyl-2'-phenyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
SMILESCC1=NN(c2ccccc2)C(=O)C12Cc1ccc(Cl)cc1N1CCN(c3ccccn3)CC12
InChIInChI=1S/C26H24ClN5O/c1-18-26(25(33)32(29-18)21-7-3-2-4-8-21)16-19-10-11-20(27)15-22(19)31-14-13-30(17-23(26)31)24-9-5-6-12-28-24/h2-12,15,23H,13-14,16-17H2,1H3
InChIKeyFDKNVVGJYKWZAB-UHFFFAOYSA-N
MW457.97 g/mol
LogP4.40
Rot. Bonds2

About 9-chloro-5'-methyl-2'-phenyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one

9-chloro-5'-methyl-2'-phenyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (PubChem CID 17037076) has the molecular formula C26H24ClN5O and a molecular weight of 457.97 g/mol. Its IUPAC name is 9-chloro-5'-methyl-2'-phenyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one.

Molecular Properties

Compound Name9-chloro-5'-methyl-2'-phenyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
PubChem CID17037076
Molecular FormulaC26H24ClN5O
Molecular Weight457.97 g/mol
Exact Mass457.17
IUPAC Name9-chloro-5'-methyl-2'-phenyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
SMILESCC1=NN(c2ccccc2)C(=O)C12Cc1ccc(Cl)cc1N1CCN(c3ccccn3)CC12
InChIInChI=1S/C26H24ClN5O/c1-18-26(25(33)32(29-18)21-7-3-2-4-8-21)16-19-10-11-20(27)15-22(19)31-14-13-30(17-23(26)31)24-9-5-6-12-28-24/h2-12,15,23H,13-14,16-17H2,1H3
InChIKeyFDKNVVGJYKWZAB-UHFFFAOYSA-N
XLogP4.40
TPSA52.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.97
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-5'-methyl-2'-phenyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?
The IUPAC name of 9-chloro-5'-methyl-2'-phenyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (CID 17037076) is 9-chloro-5'-methyl-2'-phenyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one.
What is the SMILES notation for 9-chloro-5'-methyl-2'-phenyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?
The canonical SMILES for 9-chloro-5'-methyl-2'-phenyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one is CC1=NN(c2ccccc2)C(=O)C12Cc1ccc(Cl)cc1N1CCN(c3ccccn3)CC12.
What is the InChIKey of 9-chloro-5'-methyl-2'-phenyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?
The InChIKey is FDKNVVGJYKWZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O/c1-18-26(25(33)32(29-18)21-7-3-2-4-8-21)16-19-10-11-20(27)15-22(19)31-14-13-30(17-23(26)31)24-9-5-6-12-28-24/h2-12,15,23H,13-14,16-17H2,1H3.
What are the key properties of 9-chloro-5'-methyl-2'-phenyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?
9-chloro-5'-methyl-2'-phenyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one has a molecular weight of 457.97 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5'-methyl-2'-phenyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one is sourced from PubChem (CID 17037076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).