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

C30H29ClN4O3 — CID 155664262

IUPAC2-tert-butyl-1'-[2-(4-chlorophenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
SMILESCC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)CC1)O2
InChIInChI=1S/C30H29ClN4O3/c1-29(2,3)35-18-26-27(33-35)25(36)17-30(38-26)12-14-34(15-13-30)28(37)22-16-24(19-8-10-20(31)11-9-19)32-23-7-5-4-6-21(22)23/h4-11,16,18H,12-15,17H2,1-3H3
InChIKeyBXXJAUSSARLMGY-UHFFFAOYSA-N
MW529.04 g/mol
LogP6.15
Rot. Bonds2

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

2-tert-butyl-1'-[2-(4-chlorophenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (PubChem CID 155664262) has the molecular formula C30H29ClN4O3 and a molecular weight of 529.04 g/mol. Its IUPAC name is 2-tert-butyl-1'-[2-(4-chlorophenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-[2-(4-chlorophenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
PubChem CID155664262
Molecular FormulaC30H29ClN4O3
Molecular Weight529.04 g/mol
Exact Mass528.19
IUPAC Name2-tert-butyl-1'-[2-(4-chlorophenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
SMILESCC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)CC1)O2
InChIInChI=1S/C30H29ClN4O3/c1-29(2,3)35-18-26-27(33-35)25(36)17-30(38-26)12-14-34(15-13-30)28(37)22-16-24(19-8-10-20(31)11-9-19)32-23-7-5-4-6-21(22)23/h4-11,16,18H,12-15,17H2,1-3H3
InChIKeyBXXJAUSSARLMGY-UHFFFAOYSA-N
XLogP6.15
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 56.15
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-(4-chlorophenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The IUPAC name of 2-tert-butyl-1'-[2-(4-chlorophenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (CID 155664262) is 2-tert-butyl-1'-[2-(4-chlorophenyl)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-(4-chlorophenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The canonical SMILES for 2-tert-butyl-1'-[2-(4-chlorophenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)CC1)O2.
What is the InChIKey of 2-tert-butyl-1'-[2-(4-chlorophenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The InChIKey is BXXJAUSSARLMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O3/c1-29(2,3)35-18-26-27(33-35)25(36)17-30(38-26)12-14-34(15-13-30)28(37)22-16-24(19-8-10-20(31)11-9-19)32-23-7-5-4-6-21(22)23/h4-11,16,18H,12-15,17H2,1-3H3.
What are the key properties of 2-tert-butyl-1'-[2-(4-chlorophenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
2-tert-butyl-1'-[2-(4-chlorophenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one has a molecular weight of 529.04 g/mol, XLogP of 6.15, 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-(4-chlorophenyl)quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is sourced from PubChem (CID 155664262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).