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

C30H30N4O3 — CID 155664270

IUPAC2-tert-butyl-1'-(2-phenylquinoline-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(-c4ccccc4)nc4ccccc34)CC1)O2
InChIInChI=1S/C30H30N4O3/c1-29(2,3)34-19-26-27(32-34)25(35)18-30(37-26)13-15-33(16-14-30)28(36)22-17-24(20-9-5-4-6-10-20)31-23-12-8-7-11-21(22)23/h4-12,17,19H,13-16,18H2,1-3H3
InChIKeyHOSHITCQLOVXMK-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.49
Rot. Bonds2

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

2-tert-butyl-1'-(2-phenylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (PubChem CID 155664270) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-tert-butyl-1'-(2-phenylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(2-phenylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
PubChem CID155664270
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name2-tert-butyl-1'-(2-phenylquinoline-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(-c4ccccc4)nc4ccccc34)CC1)O2
InChIInChI=1S/C30H30N4O3/c1-29(2,3)34-19-26-27(32-34)25(35)18-30(37-26)13-15-33(16-14-30)28(36)22-17-24(20-9-5-4-6-10-20)31-23-12-8-7-11-21(22)23/h4-12,17,19H,13-16,18H2,1-3H3
InChIKeyHOSHITCQLOVXMK-UHFFFAOYSA-N
XLogP5.49
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.49
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-phenylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The IUPAC name of 2-tert-butyl-1'-(2-phenylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (CID 155664270) is 2-tert-butyl-1'-(2-phenylquinoline-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-phenylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The canonical SMILES for 2-tert-butyl-1'-(2-phenylquinoline-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(-c4ccccc4)nc4ccccc34)CC1)O2.
What is the InChIKey of 2-tert-butyl-1'-(2-phenylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The InChIKey is HOSHITCQLOVXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-29(2,3)34-19-26-27(32-34)25(35)18-30(37-26)13-15-33(16-14-30)28(36)22-17-24(20-9-5-4-6-10-20)31-23-12-8-7-11-21(22)23/h4-12,17,19H,13-16,18H2,1-3H3.
What are the key properties of 2-tert-butyl-1'-(2-phenylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
2-tert-butyl-1'-(2-phenylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one has a molecular weight of 494.60 g/mol, XLogP of 5.49, 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-phenylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is sourced from PubChem (CID 155664270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).