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

C32H35N5O3 — CID 155664261

IUPAC2-tert-butyl-1'-[2-[4-(dimethylamino)phenyl]quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
SMILESCN(C)c1ccc(-c2cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)c3ccccc3n2)cc1
InChIInChI=1S/C32H35N5O3/c1-31(2,3)37-20-28-29(34-37)27(38)19-32(40-28)14-16-36(17-15-32)30(39)24-18-26(33-25-9-7-6-8-23(24)25)21-10-12-22(13-11-21)35(4)5/h6-13,18,20H,14-17,19H2,1-5H3
InChIKeyRFXZDAJIYKJWCO-UHFFFAOYSA-N
MW537.66 g/mol
LogP5.56
Rot. Bonds3

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

2-tert-butyl-1'-[2-[4-(dimethylamino)phenyl]quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (PubChem CID 155664261) has the molecular formula C32H35N5O3 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-tert-butyl-1'-[2-[4-(dimethylamino)phenyl]quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-[2-[4-(dimethylamino)phenyl]quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
PubChem CID155664261
Molecular FormulaC32H35N5O3
Molecular Weight537.66 g/mol
Exact Mass537.27
IUPAC Name2-tert-butyl-1'-[2-[4-(dimethylamino)phenyl]quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
SMILESCN(C)c1ccc(-c2cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)c3ccccc3n2)cc1
InChIInChI=1S/C32H35N5O3/c1-31(2,3)37-20-28-29(34-37)27(38)19-32(40-28)14-16-36(17-15-32)30(39)24-18-26(33-25-9-7-6-8-23(24)25)21-10-12-22(13-11-21)35(4)5/h6-13,18,20H,14-17,19H2,1-5H3
InChIKeyRFXZDAJIYKJWCO-UHFFFAOYSA-N
XLogP5.56
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.56
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-[4-(dimethylamino)phenyl]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-(dimethylamino)phenyl]quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (CID 155664261) is 2-tert-butyl-1'-[2-[4-(dimethylamino)phenyl]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-(dimethylamino)phenyl]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-(dimethylamino)phenyl]quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is CN(C)c1ccc(-c2cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)c3ccccc3n2)cc1.
What is the InChIKey of 2-tert-butyl-1'-[2-[4-(dimethylamino)phenyl]quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The InChIKey is RFXZDAJIYKJWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3/c1-31(2,3)37-20-28-29(34-37)27(38)19-32(40-28)14-16-36(17-15-32)30(39)24-18-26(33-25-9-7-6-8-23(24)25)21-10-12-22(13-11-21)35(4)5/h6-13,18,20H,14-17,19H2,1-5H3.
What are the key properties of 2-tert-butyl-1'-[2-[4-(dimethylamino)phenyl]quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
2-tert-butyl-1'-[2-[4-(dimethylamino)phenyl]quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one has a molecular weight of 537.66 g/mol, XLogP of 5.56, 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-[4-(dimethylamino)phenyl]quinoline-4-carbonyl]spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is sourced from PubChem (CID 155664261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).