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

C27H34N6O2 — CID 91928578

IUPAC2-tert-butyl-1'-[1-(propylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCCCNc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIInChI=1S/C27H34N6O2/c1-5-11-28-23-21-15-19(7-6-18(21)8-12-29-23)25(35)32-13-9-27(10-14-32)16-20-17-33(26(2,3)4)31-22(20)24(34)30-27/h6-8,12,15,17H,5,9-11,13-14,16H2,1-4H3,(H,28,29)(H,30,34)
InChIKeyVFVIIGJPUABWCI-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.97
Rot. Bonds4

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

2-tert-butyl-1'-[1-(propylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (PubChem CID 91928578) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-tert-butyl-1'-[1-(propylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-[1-(propylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
PubChem CID91928578
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name2-tert-butyl-1'-[1-(propylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCCCNc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIInChI=1S/C27H34N6O2/c1-5-11-28-23-21-15-19(7-6-18(21)8-12-29-23)25(35)32-13-9-27(10-14-32)16-20-17-33(26(2,3)4)31-22(20)24(34)30-27/h6-8,12,15,17H,5,9-11,13-14,16H2,1-4H3,(H,28,29)(H,30,34)
InChIKeyVFVIIGJPUABWCI-UHFFFAOYSA-N
XLogP3.97
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
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-(propylamino)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-(propylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (CID 91928578) is 2-tert-butyl-1'-[1-(propylamino)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-(propylamino)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-(propylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is CCCNc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12.
What is the InChIKey of 2-tert-butyl-1'-[1-(propylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The InChIKey is VFVIIGJPUABWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-5-11-28-23-21-15-19(7-6-18(21)8-12-29-23)25(35)32-13-9-27(10-14-32)16-20-17-33(26(2,3)4)31-22(20)24(34)30-27/h6-8,12,15,17H,5,9-11,13-14,16H2,1-4H3,(H,28,29)(H,30,34).
What are the key properties of 2-tert-butyl-1'-[1-(propylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
2-tert-butyl-1'-[1-(propylamino)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, 4 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-(propylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is sourced from PubChem (CID 91928578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).