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

C27H34N6O2 — CID 91928575

IUPAC2-tert-butyl-1'-[1-(propan-2-ylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCC(C)Nc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIInChI=1S/C27H34N6O2/c1-17(2)29-23-21-14-19(7-6-18(21)8-11-28-23)25(35)32-12-9-27(10-13-32)15-20-16-33(26(3,4)5)31-22(20)24(34)30-27/h6-8,11,14,16-17H,9-10,12-13,15H2,1-5H3,(H,28,29)(H,30,34)
InChIKeyVLHQXJGJSGIJCT-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.97
Rot. Bonds3

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

2-tert-butyl-1'-[1-(propan-2-ylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (PubChem CID 91928575) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-tert-butyl-1'-[1-(propan-2-ylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-[1-(propan-2-ylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
PubChem CID91928575
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name2-tert-butyl-1'-[1-(propan-2-ylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCC(C)Nc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIInChI=1S/C27H34N6O2/c1-17(2)29-23-21-14-19(7-6-18(21)8-11-28-23)25(35)32-12-9-27(10-13-32)15-20-16-33(26(3,4)5)31-22(20)24(34)30-27/h6-8,11,14,16-17H,9-10,12-13,15H2,1-5H3,(H,28,29)(H,30,34)
InChIKeyVLHQXJGJSGIJCT-UHFFFAOYSA-N
XLogP3.97
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.97
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-(propan-2-ylamino)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-(propan-2-ylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (CID 91928575) is 2-tert-butyl-1'-[1-(propan-2-ylamino)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-(propan-2-ylamino)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-(propan-2-ylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is CC(C)Nc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12.
What is the InChIKey of 2-tert-butyl-1'-[1-(propan-2-ylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The InChIKey is VLHQXJGJSGIJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-17(2)29-23-21-14-19(7-6-18(21)8-11-28-23)25(35)32-12-9-27(10-13-32)15-20-16-33(26(3,4)5)31-22(20)24(34)30-27/h6-8,11,14,16-17H,9-10,12-13,15H2,1-5H3,(H,28,29)(H,30,34).
What are the key properties of 2-tert-butyl-1'-[1-(propan-2-ylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
2-tert-butyl-1'-[1-(propan-2-ylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one has a molecular weight of 474.61 g/mol, XLogP of 3.97, 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-(propan-2-ylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is sourced from PubChem (CID 91928575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).