1'-(3,7-dimethyl-2H-indazole-5-carbonyl)spiro[3H-pyrano[3,2-b]pyridine-2,4'-piperidine]-4-one

C22H22N4O3 — CID 46884883

IUPAC1'-(3,7-dimethyl-2H-indazole-5-carbonyl)spiro[3H-pyrano[3,2-b]pyridine-2,4'-piperidine]-4-one
SMILESCc1[nH]nc2c(C)cc(C(=O)N3CCC4(CC3)CC(=O)c3ncccc3O4)cc12
InChIInChI=1S/C22H22N4O3/c1-13-10-15(11-16-14(2)24-25-19(13)16)21(28)26-8-5-22(6-9-26)12-17(27)20-18(29-22)4-3-7-23-20/h3-4,7,10-11H,5-6,8-9,12H2,1-2H3,(H,24,25)
InChIKeyOBACUGDWDKRTLR-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.21
Rot. Bonds1

About 1'-(3,7-dimethyl-2H-indazole-5-carbonyl)spiro[3H-pyrano[3,2-b]pyridine-2,4'-piperidine]-4-one

1'-(3,7-dimethyl-2H-indazole-5-carbonyl)spiro[3H-pyrano[3,2-b]pyridine-2,4'-piperidine]-4-one (PubChem CID 46884883) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1'-(3,7-dimethyl-2H-indazole-5-carbonyl)spiro[3H-pyrano[3,2-b]pyridine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(3,7-dimethyl-2H-indazole-5-carbonyl)spiro[3H-pyrano[3,2-b]pyridine-2,4'-piperidine]-4-one
PubChem CID46884883
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name1'-(3,7-dimethyl-2H-indazole-5-carbonyl)spiro[3H-pyrano[3,2-b]pyridine-2,4'-piperidine]-4-one
SMILESCc1[nH]nc2c(C)cc(C(=O)N3CCC4(CC3)CC(=O)c3ncccc3O4)cc12
InChIInChI=1S/C22H22N4O3/c1-13-10-15(11-16-14(2)24-25-19(13)16)21(28)26-8-5-22(6-9-26)12-17(27)20-18(29-22)4-3-7-23-20/h3-4,7,10-11H,5-6,8-9,12H2,1-2H3,(H,24,25)
InChIKeyOBACUGDWDKRTLR-UHFFFAOYSA-N
XLogP3.21
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(3,7-dimethyl-2H-indazole-5-carbonyl)spiro[3H-pyrano[3,2-b]pyridine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(3,7-dimethyl-2H-indazole-5-carbonyl)spiro[3H-pyrano[3,2-b]pyridine-2,4'-piperidine]-4-one (CID 46884883) is 1'-(3,7-dimethyl-2H-indazole-5-carbonyl)spiro[3H-pyrano[3,2-b]pyridine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(3,7-dimethyl-2H-indazole-5-carbonyl)spiro[3H-pyrano[3,2-b]pyridine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(3,7-dimethyl-2H-indazole-5-carbonyl)spiro[3H-pyrano[3,2-b]pyridine-2,4'-piperidine]-4-one is Cc1[nH]nc2c(C)cc(C(=O)N3CCC4(CC3)CC(=O)c3ncccc3O4)cc12.
What is the InChIKey of 1'-(3,7-dimethyl-2H-indazole-5-carbonyl)spiro[3H-pyrano[3,2-b]pyridine-2,4'-piperidine]-4-one?
The InChIKey is OBACUGDWDKRTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-13-10-15(11-16-14(2)24-25-19(13)16)21(28)26-8-5-22(6-9-26)12-17(27)20-18(29-22)4-3-7-23-20/h3-4,7,10-11H,5-6,8-9,12H2,1-2H3,(H,24,25).
What are the key properties of 1'-(3,7-dimethyl-2H-indazole-5-carbonyl)spiro[3H-pyrano[3,2-b]pyridine-2,4'-piperidine]-4-one?
1'-(3,7-dimethyl-2H-indazole-5-carbonyl)spiro[3H-pyrano[3,2-b]pyridine-2,4'-piperidine]-4-one has a molecular weight of 390.44 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3,7-dimethyl-2H-indazole-5-carbonyl)spiro[3H-pyrano[3,2-b]pyridine-2,4'-piperidine]-4-one is sourced from PubChem (CID 46884883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).