2-tert-butyl-1'-[2-(cyclopropylamino)quinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one

C27H32N6O2 — CID 91938004

IUPAC2-tert-butyl-1'-[2-(cyclopropylamino)quinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccc(NC5CC5)nc4c3)CC1)C2
InChIInChI=1S/C27H32N6O2/c1-26(2,3)33-16-19-15-27(30-24(34)23(19)31-33)10-12-32(13-11-27)25(35)18-5-4-17-6-9-22(28-20-7-8-20)29-21(17)14-18/h4-6,9,14,16,20H,7-8,10-13,15H2,1-3H3,(H,28,29)(H,30,34)
InChIKeySPRFYBBZMRUTBH-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.72
Rot. Bonds3

About 2-tert-butyl-1'-[2-(cyclopropylamino)quinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one

2-tert-butyl-1'-[2-(cyclopropylamino)quinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (PubChem CID 91938004) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-tert-butyl-1'-[2-(cyclopropylamino)quinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-[2-(cyclopropylamino)quinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
PubChem CID91938004
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name2-tert-butyl-1'-[2-(cyclopropylamino)quinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccc(NC5CC5)nc4c3)CC1)C2
InChIInChI=1S/C27H32N6O2/c1-26(2,3)33-16-19-15-27(30-24(34)23(19)31-33)10-12-32(13-11-27)25(35)18-5-4-17-6-9-22(28-20-7-8-20)29-21(17)14-18/h4-6,9,14,16,20H,7-8,10-13,15H2,1-3H3,(H,28,29)(H,30,34)
InChIKeySPRFYBBZMRUTBH-UHFFFAOYSA-N
XLogP3.72
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-[2-(cyclopropylamino)quinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The IUPAC name of 2-tert-butyl-1'-[2-(cyclopropylamino)quinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (CID 91938004) is 2-tert-butyl-1'-[2-(cyclopropylamino)quinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.
What is the SMILES notation for 2-tert-butyl-1'-[2-(cyclopropylamino)quinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The canonical SMILES for 2-tert-butyl-1'-[2-(cyclopropylamino)quinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccc(NC5CC5)nc4c3)CC1)C2.
What is the InChIKey of 2-tert-butyl-1'-[2-(cyclopropylamino)quinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The InChIKey is SPRFYBBZMRUTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-26(2,3)33-16-19-15-27(30-24(34)23(19)31-33)10-12-32(13-11-27)25(35)18-5-4-17-6-9-22(28-20-7-8-20)29-21(17)14-18/h4-6,9,14,16,20H,7-8,10-13,15H2,1-3H3,(H,28,29)(H,30,34).
What are the key properties of 2-tert-butyl-1'-[2-(cyclopropylamino)quinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
2-tert-butyl-1'-[2-(cyclopropylamino)quinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one has a molecular weight of 472.59 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-[2-(cyclopropylamino)quinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is sourced from PubChem (CID 91938004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).