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

C28H34N6O2 — CID 91928577

IUPAC2-tert-butyl-1'-[1-(cyclobutylamino)isoquinoline-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)c3ccc4ccnc(NC5CCC5)c4c3)CC1)C2
InChIInChI=1S/C28H34N6O2/c1-27(2,3)34-17-20-16-28(31-25(35)23(20)32-34)10-13-33(14-11-28)26(36)19-8-7-18-9-12-29-24(22(18)15-19)30-21-5-4-6-21/h7-9,12,15,17,21H,4-6,10-11,13-14,16H2,1-3H3,(H,29,30)(H,31,35)
InChIKeySVJMQTWPWZNLBJ-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.11
Rot. Bonds3

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

2-tert-butyl-1'-[1-(cyclobutylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (PubChem CID 91928577) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-tert-butyl-1'-[1-(cyclobutylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-[1-(cyclobutylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
PubChem CID91928577
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name2-tert-butyl-1'-[1-(cyclobutylamino)isoquinoline-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)c3ccc4ccnc(NC5CCC5)c4c3)CC1)C2
InChIInChI=1S/C28H34N6O2/c1-27(2,3)34-17-20-16-28(31-25(35)23(20)32-34)10-13-33(14-11-28)26(36)19-8-7-18-9-12-29-24(22(18)15-19)30-21-5-4-6-21/h7-9,12,15,17,21H,4-6,10-11,13-14,16H2,1-3H3,(H,29,30)(H,31,35)
InChIKeySVJMQTWPWZNLBJ-UHFFFAOYSA-N
XLogP4.11
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.11
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'-[1-(cyclobutylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The IUPAC name of 2-tert-butyl-1'-[1-(cyclobutylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (CID 91928577) is 2-tert-butyl-1'-[1-(cyclobutylamino)isoquinoline-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'-[1-(cyclobutylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The canonical SMILES for 2-tert-butyl-1'-[1-(cyclobutylamino)isoquinoline-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)c3ccc4ccnc(NC5CCC5)c4c3)CC1)C2.
What is the InChIKey of 2-tert-butyl-1'-[1-(cyclobutylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The InChIKey is SVJMQTWPWZNLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-27(2,3)34-17-20-16-28(31-25(35)23(20)32-34)10-13-33(14-11-28)26(36)19-8-7-18-9-12-29-24(22(18)15-19)30-21-5-4-6-21/h7-9,12,15,17,21H,4-6,10-11,13-14,16H2,1-3H3,(H,29,30)(H,31,35).
What are the key properties of 2-tert-butyl-1'-[1-(cyclobutylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
2-tert-butyl-1'-[1-(cyclobutylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one has a molecular weight of 486.62 g/mol, XLogP of 4.11, 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'-[1-(cyclobutylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is sourced from PubChem (CID 91928577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).