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

C27H32N6O3 — CID 91928580

IUPAC2-tert-butyl-1'-[1-(oxetan-3-ylamino)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(NC5COC5)c4c3)CC1)C2
InChIInChI=1S/C27H32N6O3/c1-26(2,3)33-14-19-13-27(30-24(34)22(19)31-33)7-10-32(11-8-27)25(35)18-5-4-17-6-9-28-23(21(17)12-18)29-20-15-36-16-20/h4-6,9,12,14,20H,7-8,10-11,13,15-16H2,1-3H3,(H,28,29)(H,30,34)
InChIKeySRVCROCNLPGHTR-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.96
Rot. Bonds3

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

2-tert-butyl-1'-[1-(oxetan-3-ylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (PubChem CID 91928580) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-tert-butyl-1'-[1-(oxetan-3-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-(oxetan-3-ylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
PubChem CID91928580
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name2-tert-butyl-1'-[1-(oxetan-3-ylamino)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(NC5COC5)c4c3)CC1)C2
InChIInChI=1S/C27H32N6O3/c1-26(2,3)33-14-19-13-27(30-24(34)22(19)31-33)7-10-32(11-8-27)25(35)18-5-4-17-6-9-28-23(21(17)12-18)29-20-15-36-16-20/h4-6,9,12,14,20H,7-8,10-11,13,15-16H2,1-3H3,(H,28,29)(H,30,34)
InChIKeySRVCROCNLPGHTR-UHFFFAOYSA-N
XLogP2.96
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-[1-(oxetan-3-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-(oxetan-3-ylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (CID 91928580) is 2-tert-butyl-1'-[1-(oxetan-3-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-(oxetan-3-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-(oxetan-3-ylamino)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(NC5COC5)c4c3)CC1)C2.
What is the InChIKey of 2-tert-butyl-1'-[1-(oxetan-3-ylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The InChIKey is SRVCROCNLPGHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-26(2,3)33-14-19-13-27(30-24(34)22(19)31-33)7-10-32(11-8-27)25(35)18-5-4-17-6-9-28-23(21(17)12-18)29-20-15-36-16-20/h4-6,9,12,14,20H,7-8,10-11,13,15-16H2,1-3H3,(H,28,29)(H,30,34).
What are the key properties of 2-tert-butyl-1'-[1-(oxetan-3-ylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
2-tert-butyl-1'-[1-(oxetan-3-ylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one has a molecular weight of 488.59 g/mol, XLogP of 2.96, 3 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-(oxetan-3-ylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is sourced from PubChem (CID 91928580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).