2-tert-butyl-1'-[1-(dimethylamino)isoquinoline-7-carbonyl]spiro[4,5-dihydroindazole-6,4'-piperidine]-7-one

C27H33N5O2 — CID 67491452

IUPAC2-tert-butyl-1'-[1-(dimethylamino)isoquinoline-7-carbonyl]spiro[4,5-dihydroindazole-6,4'-piperidine]-7-one
SMILESCN(C)c1nccc2ccc(C(=O)N3CCC4(CCc5cn(C(C)(C)C)nc5C4=O)CC3)cc12
InChIInChI=1S/C27H33N5O2/c1-26(2,3)32-17-20-8-10-27(23(33)22(20)29-32)11-14-31(15-12-27)25(34)19-7-6-18-9-13-28-24(30(4)5)21(18)16-19/h6-7,9,13,16-17H,8,10-12,14-15H2,1-5H3
InChIKeyZXIDEFKEIQGNGR-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.30
Rot. Bonds2

About 2-tert-butyl-1'-[1-(dimethylamino)isoquinoline-7-carbonyl]spiro[4,5-dihydroindazole-6,4'-piperidine]-7-one

2-tert-butyl-1'-[1-(dimethylamino)isoquinoline-7-carbonyl]spiro[4,5-dihydroindazole-6,4'-piperidine]-7-one (PubChem CID 67491452) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-tert-butyl-1'-[1-(dimethylamino)isoquinoline-7-carbonyl]spiro[4,5-dihydroindazole-6,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-[1-(dimethylamino)isoquinoline-7-carbonyl]spiro[4,5-dihydroindazole-6,4'-piperidine]-7-one
PubChem CID67491452
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name2-tert-butyl-1'-[1-(dimethylamino)isoquinoline-7-carbonyl]spiro[4,5-dihydroindazole-6,4'-piperidine]-7-one
SMILESCN(C)c1nccc2ccc(C(=O)N3CCC4(CCc5cn(C(C)(C)C)nc5C4=O)CC3)cc12
InChIInChI=1S/C27H33N5O2/c1-26(2,3)32-17-20-8-10-27(23(33)22(20)29-32)11-14-31(15-12-27)25(34)19-7-6-18-9-13-28-24(30(4)5)21(18)16-19/h6-7,9,13,16-17H,8,10-12,14-15H2,1-5H3
InChIKeyZXIDEFKEIQGNGR-UHFFFAOYSA-N
XLogP4.30
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.30
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'-[1-(dimethylamino)isoquinoline-7-carbonyl]spiro[4,5-dihydroindazole-6,4'-piperidine]-7-one?
The IUPAC name of 2-tert-butyl-1'-[1-(dimethylamino)isoquinoline-7-carbonyl]spiro[4,5-dihydroindazole-6,4'-piperidine]-7-one (CID 67491452) is 2-tert-butyl-1'-[1-(dimethylamino)isoquinoline-7-carbonyl]spiro[4,5-dihydroindazole-6,4'-piperidine]-7-one.
What is the SMILES notation for 2-tert-butyl-1'-[1-(dimethylamino)isoquinoline-7-carbonyl]spiro[4,5-dihydroindazole-6,4'-piperidine]-7-one?
The canonical SMILES for 2-tert-butyl-1'-[1-(dimethylamino)isoquinoline-7-carbonyl]spiro[4,5-dihydroindazole-6,4'-piperidine]-7-one is CN(C)c1nccc2ccc(C(=O)N3CCC4(CCc5cn(C(C)(C)C)nc5C4=O)CC3)cc12.
What is the InChIKey of 2-tert-butyl-1'-[1-(dimethylamino)isoquinoline-7-carbonyl]spiro[4,5-dihydroindazole-6,4'-piperidine]-7-one?
The InChIKey is ZXIDEFKEIQGNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-26(2,3)32-17-20-8-10-27(23(33)22(20)29-32)11-14-31(15-12-27)25(34)19-7-6-18-9-13-28-24(30(4)5)21(18)16-19/h6-7,9,13,16-17H,8,10-12,14-15H2,1-5H3.
What are the key properties of 2-tert-butyl-1'-[1-(dimethylamino)isoquinoline-7-carbonyl]spiro[4,5-dihydroindazole-6,4'-piperidine]-7-one?
2-tert-butyl-1'-[1-(dimethylamino)isoquinoline-7-carbonyl]spiro[4,5-dihydroindazole-6,4'-piperidine]-7-one has a molecular weight of 459.59 g/mol, XLogP of 4.30, 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'-[1-(dimethylamino)isoquinoline-7-carbonyl]spiro[4,5-dihydroindazole-6,4'-piperidine]-7-one is sourced from PubChem (CID 67491452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).