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

C22H28N6O3 — CID 91937940

IUPAC1'-(4-methoxy-3a,7a-dihydro-1H-indazole-6-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCOC1=CC(C(=O)N2CCC3(CC2)Cc2cnn(C(C)C)c2C(=O)N3)=CC2NN=CC12
InChIInChI=1S/C22H28N6O3/c1-13(2)28-19-15(11-24-28)10-22(25-20(19)29)4-6-27(7-5-22)21(30)14-8-17-16(12-23-26-17)18(9-14)31-3/h8-9,11-13,16-17,26H,4-7,10H2,1-3H3,(H,25,29)
InChIKeyFIXLLMQSYQWBGE-UHFFFAOYSA-N
MW424.51 g/mol
LogP1.16
Rot. Bonds3

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

1'-(4-methoxy-3a,7a-dihydro-1H-indazole-6-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one (PubChem CID 91937940) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 1'-(4-methoxy-3a,7a-dihydro-1H-indazole-6-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name1'-(4-methoxy-3a,7a-dihydro-1H-indazole-6-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one
PubChem CID91937940
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name1'-(4-methoxy-3a,7a-dihydro-1H-indazole-6-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCOC1=CC(C(=O)N2CCC3(CC2)Cc2cnn(C(C)C)c2C(=O)N3)=CC2NN=CC12
InChIInChI=1S/C22H28N6O3/c1-13(2)28-19-15(11-24-28)10-22(25-20(19)29)4-6-27(7-5-22)21(30)14-8-17-16(12-23-26-17)18(9-14)31-3/h8-9,11-13,16-17,26H,4-7,10H2,1-3H3,(H,25,29)
InChIKeyFIXLLMQSYQWBGE-UHFFFAOYSA-N
XLogP1.16
TPSA100.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1'-(4-methoxy-3a,7a-dihydro-1H-indazole-6-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one?
The IUPAC name of 1'-(4-methoxy-3a,7a-dihydro-1H-indazole-6-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one (CID 91937940) is 1'-(4-methoxy-3a,7a-dihydro-1H-indazole-6-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one.
What is the SMILES notation for 1'-(4-methoxy-3a,7a-dihydro-1H-indazole-6-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one?
The canonical SMILES for 1'-(4-methoxy-3a,7a-dihydro-1H-indazole-6-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one is COC1=CC(C(=O)N2CCC3(CC2)Cc2cnn(C(C)C)c2C(=O)N3)=CC2NN=CC12.
What is the InChIKey of 1'-(4-methoxy-3a,7a-dihydro-1H-indazole-6-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one?
The InChIKey is FIXLLMQSYQWBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-13(2)28-19-15(11-24-28)10-22(25-20(19)29)4-6-27(7-5-22)21(30)14-8-17-16(12-23-26-17)18(9-14)31-3/h8-9,11-13,16-17,26H,4-7,10H2,1-3H3,(H,25,29).
What are the key properties of 1'-(4-methoxy-3a,7a-dihydro-1H-indazole-6-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one?
1'-(4-methoxy-3a,7a-dihydro-1H-indazole-6-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one has a molecular weight of 424.51 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-methoxy-3a,7a-dihydro-1H-indazole-6-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one is sourced from PubChem (CID 91937940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).