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

C32H34N4O5 — CID 155664268

IUPAC2-tert-butyl-1'-[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
SMILESCOc1ccc(-c2cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)c3ccccc3n2)cc1OC
InChIInChI=1S/C32H34N4O5/c1-31(2,3)36-19-28-29(34-36)25(37)18-32(41-28)12-14-35(15-13-32)30(38)22-17-24(33-23-9-7-6-8-21(22)23)20-10-11-26(39-4)27(16-20)40-5/h6-11,16-17,19H,12-15,18H2,1-5H3
InChIKeyRCFOZHUZCCYHRD-UHFFFAOYSA-N
MW554.65 g/mol
LogP5.51
Rot. Bonds4

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

2-tert-butyl-1'-[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (PubChem CID 155664268) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-tert-butyl-1'-[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
PubChem CID155664268
Molecular FormulaC32H34N4O5
Molecular Weight554.65 g/mol
Exact Mass554.25
IUPAC Name2-tert-butyl-1'-[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
SMILESCOc1ccc(-c2cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)c3ccccc3n2)cc1OC
InChIInChI=1S/C32H34N4O5/c1-31(2,3)36-19-28-29(34-36)25(37)18-32(41-28)12-14-35(15-13-32)30(38)22-17-24(33-23-9-7-6-8-21(22)23)20-10-11-26(39-4)27(16-20)40-5/h6-11,16-17,19H,12-15,18H2,1-5H3
InChIKeyRCFOZHUZCCYHRD-UHFFFAOYSA-N
XLogP5.51
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The IUPAC name of 2-tert-butyl-1'-[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (CID 155664268) is 2-tert-butyl-1'-[2-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The canonical SMILES for 2-tert-butyl-1'-[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is COc1ccc(-c2cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)c3ccccc3n2)cc1OC.
What is the InChIKey of 2-tert-butyl-1'-[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The InChIKey is RCFOZHUZCCYHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-31(2,3)36-19-28-29(34-36)25(37)18-32(41-28)12-14-35(15-13-32)30(38)22-17-24(33-23-9-7-6-8-21(22)23)20-10-11-26(39-4)27(16-20)40-5/h6-11,16-17,19H,12-15,18H2,1-5H3.
What are the key properties of 2-tert-butyl-1'-[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
2-tert-butyl-1'-[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one has a molecular weight of 554.65 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is sourced from PubChem (CID 155664268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).