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

C26H30N4O4 — CID 155664266

IUPAC2-tert-butyl-1'-(2-ethoxyquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
SMILESCCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)c2ccccc2n1
InChIInChI=1S/C26H30N4O4/c1-5-33-22-14-18(17-8-6-7-9-19(17)27-22)24(32)29-12-10-26(11-13-29)15-20(31)23-21(34-26)16-30(28-23)25(2,3)4/h6-9,14,16H,5,10-13,15H2,1-4H3
InChIKeyNAXTYONAWFIIIP-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.23
Rot. Bonds3

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

2-tert-butyl-1'-(2-ethoxyquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (PubChem CID 155664266) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-tert-butyl-1'-(2-ethoxyquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(2-ethoxyquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
PubChem CID155664266
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name2-tert-butyl-1'-(2-ethoxyquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
SMILESCCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)c2ccccc2n1
InChIInChI=1S/C26H30N4O4/c1-5-33-22-14-18(17-8-6-7-9-19(17)27-22)24(32)29-12-10-26(11-13-29)15-20(31)23-21(34-26)16-30(28-23)25(2,3)4/h6-9,14,16H,5,10-13,15H2,1-4H3
InChIKeyNAXTYONAWFIIIP-UHFFFAOYSA-N
XLogP4.23
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(2-ethoxyquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The IUPAC name of 2-tert-butyl-1'-(2-ethoxyquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (CID 155664266) is 2-tert-butyl-1'-(2-ethoxyquinoline-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-ethoxyquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The canonical SMILES for 2-tert-butyl-1'-(2-ethoxyquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is CCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)c2ccccc2n1.
What is the InChIKey of 2-tert-butyl-1'-(2-ethoxyquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The InChIKey is NAXTYONAWFIIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-5-33-22-14-18(17-8-6-7-9-19(17)27-22)24(32)29-12-10-26(11-13-29)15-20(31)23-21(34-26)16-30(28-23)25(2,3)4/h6-9,14,16H,5,10-13,15H2,1-4H3.
What are the key properties of 2-tert-butyl-1'-(2-ethoxyquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
2-tert-butyl-1'-(2-ethoxyquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one has a molecular weight of 462.55 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(2-ethoxyquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is sourced from PubChem (CID 155664266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).