1'-(3,7-dimethyl-3a,7a-dihydro-1H-indazole-5-carbonyl)-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one

C23H30N6O2 — CID 91937964

IUPAC1'-(3,7-dimethyl-3a,7a-dihydro-1H-indazole-5-carbonyl)-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCC1=CC(C(=O)N2CCC3(CC2)Cc2cn(C(C)C)nc2C(=O)N3)=CC2C(C)=NNC12
InChIInChI=1S/C23H30N6O2/c1-13(2)29-12-17-11-23(24-21(30)20(17)27-29)5-7-28(8-6-23)22(31)16-9-14(3)19-18(10-16)15(4)25-26-19/h9-10,12-13,18-19,26H,5-8,11H2,1-4H3,(H,24,30)
InChIKeyMBLCKXOZBFOELZ-UHFFFAOYSA-N
MW422.53 g/mol
LogP1.96
Rot. Bonds2

About 1'-(3,7-dimethyl-3a,7a-dihydro-1H-indazole-5-carbonyl)-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one

1'-(3,7-dimethyl-3a,7a-dihydro-1H-indazole-5-carbonyl)-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (PubChem CID 91937964) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1'-(3,7-dimethyl-3a,7a-dihydro-1H-indazole-5-carbonyl)-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name1'-(3,7-dimethyl-3a,7a-dihydro-1H-indazole-5-carbonyl)-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
PubChem CID91937964
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name1'-(3,7-dimethyl-3a,7a-dihydro-1H-indazole-5-carbonyl)-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCC1=CC(C(=O)N2CCC3(CC2)Cc2cn(C(C)C)nc2C(=O)N3)=CC2C(C)=NNC12
InChIInChI=1S/C23H30N6O2/c1-13(2)29-12-17-11-23(24-21(30)20(17)27-29)5-7-28(8-6-23)22(31)16-9-14(3)19-18(10-16)15(4)25-26-19/h9-10,12-13,18-19,26H,5-8,11H2,1-4H3,(H,24,30)
InChIKeyMBLCKXOZBFOELZ-UHFFFAOYSA-N
XLogP1.96
TPSA91.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-(3,7-dimethyl-3a,7a-dihydro-1H-indazole-5-carbonyl)-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The IUPAC name of 1'-(3,7-dimethyl-3a,7a-dihydro-1H-indazole-5-carbonyl)-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (CID 91937964) is 1'-(3,7-dimethyl-3a,7a-dihydro-1H-indazole-5-carbonyl)-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.
What is the SMILES notation for 1'-(3,7-dimethyl-3a,7a-dihydro-1H-indazole-5-carbonyl)-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The canonical SMILES for 1'-(3,7-dimethyl-3a,7a-dihydro-1H-indazole-5-carbonyl)-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is CC1=CC(C(=O)N2CCC3(CC2)Cc2cn(C(C)C)nc2C(=O)N3)=CC2C(C)=NNC12.
What is the InChIKey of 1'-(3,7-dimethyl-3a,7a-dihydro-1H-indazole-5-carbonyl)-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The InChIKey is MBLCKXOZBFOELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-13(2)29-12-17-11-23(24-21(30)20(17)27-29)5-7-28(8-6-23)22(31)16-9-14(3)19-18(10-16)15(4)25-26-19/h9-10,12-13,18-19,26H,5-8,11H2,1-4H3,(H,24,30).
What are the key properties of 1'-(3,7-dimethyl-3a,7a-dihydro-1H-indazole-5-carbonyl)-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
1'-(3,7-dimethyl-3a,7a-dihydro-1H-indazole-5-carbonyl)-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one has a molecular weight of 422.53 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3,7-dimethyl-3a,7a-dihydro-1H-indazole-5-carbonyl)-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is sourced from PubChem (CID 91937964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).