2-tert-butyl-1'-[2-(2-methylphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one

C31H32N4O3 — CID 155664260

IUPAC2-tert-butyl-1'-[2-(2-methylphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
SMILESCc1ccccc1-c1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)c2ccccc2n1
InChIInChI=1S/C31H32N4O3/c1-20-9-5-6-10-21(20)25-17-23(22-11-7-8-12-24(22)32-25)29(37)34-15-13-31(14-16-34)18-26(36)28-27(38-31)19-35(33-28)30(2,3)4/h5-12,17,19H,13-16,18H2,1-4H3
InChIKeyZHCYYVIGKINALS-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.80
Rot. Bonds2

About 2-tert-butyl-1'-[2-(2-methylphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one

2-tert-butyl-1'-[2-(2-methylphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (PubChem CID 155664260) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-tert-butyl-1'-[2-(2-methylphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-[2-(2-methylphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
PubChem CID155664260
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name2-tert-butyl-1'-[2-(2-methylphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
SMILESCc1ccccc1-c1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)c2ccccc2n1
InChIInChI=1S/C31H32N4O3/c1-20-9-5-6-10-21(20)25-17-23(22-11-7-8-12-24(22)32-25)29(37)34-15-13-31(14-16-34)18-26(36)28-27(38-31)19-35(33-28)30(2,3)4/h5-12,17,19H,13-16,18H2,1-4H3
InChIKeyZHCYYVIGKINALS-UHFFFAOYSA-N
XLogP5.80
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-[2-(2-methylphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The IUPAC name of 2-tert-butyl-1'-[2-(2-methylphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (CID 155664260) is 2-tert-butyl-1'-[2-(2-methylphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one.
What is the SMILES notation for 2-tert-butyl-1'-[2-(2-methylphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The canonical SMILES for 2-tert-butyl-1'-[2-(2-methylphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is Cc1ccccc1-c1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)c2ccccc2n1.
What is the InChIKey of 2-tert-butyl-1'-[2-(2-methylphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The InChIKey is ZHCYYVIGKINALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-20-9-5-6-10-21(20)25-17-23(22-11-7-8-12-24(22)32-25)29(37)34-15-13-31(14-16-34)18-26(36)28-27(38-31)19-35(33-28)30(2,3)4/h5-12,17,19H,13-16,18H2,1-4H3.
What are the key properties of 2-tert-butyl-1'-[2-(2-methylphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
2-tert-butyl-1'-[2-(2-methylphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one has a molecular weight of 508.62 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-[2-(2-methylphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is sourced from PubChem (CID 155664260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).