2-tert-butyl-1'-(4-methoxy-7-methyl-1H-indole-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one

C25H31N5O3 — CID 91937975

IUPAC2-tert-butyl-1'-(4-methoxy-7-methyl-1H-indole-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCOc1ccc(C)c2[nH]c(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIInChI=1S/C25H31N5O3/c1-15-6-7-19(33-5)17-12-18(26-20(15)17)23(32)29-10-8-25(9-11-29)13-16-14-30(24(2,3)4)28-21(16)22(31)27-25/h6-7,12,14,26H,8-11,13H2,1-5H3,(H,27,31)
InChIKeyLUBZFJHAWKWRTE-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.40
Rot. Bonds2

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

2-tert-butyl-1'-(4-methoxy-7-methyl-1H-indole-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (PubChem CID 91937975) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-tert-butyl-1'-(4-methoxy-7-methyl-1H-indole-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(4-methoxy-7-methyl-1H-indole-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
PubChem CID91937975
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name2-tert-butyl-1'-(4-methoxy-7-methyl-1H-indole-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCOc1ccc(C)c2[nH]c(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIInChI=1S/C25H31N5O3/c1-15-6-7-19(33-5)17-12-18(26-20(15)17)23(32)29-10-8-25(9-11-29)13-16-14-30(24(2,3)4)28-21(16)22(31)27-25/h6-7,12,14,26H,8-11,13H2,1-5H3,(H,27,31)
InChIKeyLUBZFJHAWKWRTE-UHFFFAOYSA-N
XLogP3.40
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(4-methoxy-7-methyl-1H-indole-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The IUPAC name of 2-tert-butyl-1'-(4-methoxy-7-methyl-1H-indole-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (CID 91937975) is 2-tert-butyl-1'-(4-methoxy-7-methyl-1H-indole-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.
What is the SMILES notation for 2-tert-butyl-1'-(4-methoxy-7-methyl-1H-indole-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The canonical SMILES for 2-tert-butyl-1'-(4-methoxy-7-methyl-1H-indole-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is COc1ccc(C)c2[nH]c(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12.
What is the InChIKey of 2-tert-butyl-1'-(4-methoxy-7-methyl-1H-indole-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The InChIKey is LUBZFJHAWKWRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-15-6-7-19(33-5)17-12-18(26-20(15)17)23(32)29-10-8-25(9-11-29)13-16-14-30(24(2,3)4)28-21(16)22(31)27-25/h6-7,12,14,26H,8-11,13H2,1-5H3,(H,27,31).
What are the key properties of 2-tert-butyl-1'-(4-methoxy-7-methyl-1H-indole-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
2-tert-butyl-1'-(4-methoxy-7-methyl-1H-indole-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one has a molecular weight of 449.56 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(4-methoxy-7-methyl-1H-indole-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is sourced from PubChem (CID 91937975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).