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

C27H34N6O3 — CID 91928579

IUPAC2-tert-butyl-1'-[1-(2-methoxyethylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCOCCNc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIInChI=1S/C27H34N6O3/c1-26(2,3)33-17-20-16-27(30-24(34)22(20)31-33)8-12-32(13-9-27)25(35)19-6-5-18-7-10-28-23(21(18)15-19)29-11-14-36-4/h5-7,10,15,17H,8-9,11-14,16H2,1-4H3,(H,28,29)(H,30,34)
InChIKeyZDKJQHUUQXEHKB-UHFFFAOYSA-N
MW490.61 g/mol
LogP3.21
Rot. Bonds5

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

2-tert-butyl-1'-[1-(2-methoxyethylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (PubChem CID 91928579) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-tert-butyl-1'-[1-(2-methoxyethylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-[1-(2-methoxyethylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
PubChem CID91928579
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name2-tert-butyl-1'-[1-(2-methoxyethylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCOCCNc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIInChI=1S/C27H34N6O3/c1-26(2,3)33-17-20-16-27(30-24(34)22(20)31-33)8-12-32(13-9-27)25(35)19-6-5-18-7-10-28-23(21(18)15-19)29-11-14-36-4/h5-7,10,15,17H,8-9,11-14,16H2,1-4H3,(H,28,29)(H,30,34)
InChIKeyZDKJQHUUQXEHKB-UHFFFAOYSA-N
XLogP3.21
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-[1-(2-methoxyethylamino)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-(2-methoxyethylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (CID 91928579) is 2-tert-butyl-1'-[1-(2-methoxyethylamino)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-(2-methoxyethylamino)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-(2-methoxyethylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is COCCNc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12.
What is the InChIKey of 2-tert-butyl-1'-[1-(2-methoxyethylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The InChIKey is ZDKJQHUUQXEHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-26(2,3)33-17-20-16-27(30-24(34)22(20)31-33)8-12-32(13-9-27)25(35)19-6-5-18-7-10-28-23(21(18)15-19)29-11-14-36-4/h5-7,10,15,17H,8-9,11-14,16H2,1-4H3,(H,28,29)(H,30,34).
What are the key properties of 2-tert-butyl-1'-[1-(2-methoxyethylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
2-tert-butyl-1'-[1-(2-methoxyethylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one has a molecular weight of 490.61 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-[1-(2-methoxyethylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is sourced from PubChem (CID 91928579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).