ethyl 3-methyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

C29H30N4O3 — CID 126742813

IUPACethyl 3-methyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCC4(CC3)COC4)cc2)c2c(C)nn(-c3ccccc3)c2n1
InChIInChI=1S/C29H30N4O3/c1-3-36-28(34)25-17-24(26-20(2)31-33(27(26)30-25)23-7-5-4-6-8-23)21-9-11-22(12-10-21)32-15-13-29(14-16-32)18-35-19-29/h4-12,17H,3,13-16,18-19H2,1-2H3
InChIKeyQKQJFZOSPBILRI-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.19
Rot. Bonds5

About ethyl 3-methyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 3-methyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126742813) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is ethyl 3-methyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126742813
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Nameethyl 3-methyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCC4(CC3)COC4)cc2)c2c(C)nn(-c3ccccc3)c2n1
InChIInChI=1S/C29H30N4O3/c1-3-36-28(34)25-17-24(26-20(2)31-33(27(26)30-25)23-7-5-4-6-8-23)21-9-11-22(12-10-21)32-15-13-29(14-16-32)18-35-19-29/h4-12,17H,3,13-16,18-19H2,1-2H3
InChIKeyQKQJFZOSPBILRI-UHFFFAOYSA-N
XLogP5.19
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-methyl-4-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742942
2-bromoacetonitrile;ethyl 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-methyl-1-phenyl-4-(4-piperidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
CID 158640850
ethyl 4-(hydroxymethyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126743036
4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743323
4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743735
ethyl 4-(4-hydroxypiperidin-1-yl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126743223
[3-ethanimidoyl-6-ethoxycarbonyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-2-pyridinyl]-phenylazanium
CID 145290249
ethyl 4-[4-(cyanomethyl)piperazin-1-yl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126743666
3-(1-methylcyclobutyl)-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126741913
3-methyl-4-[4-(oxan-4-ylamino)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743471
propan-2-yl 4-(4-morpholin-4-ylphenyl)-1-phenyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742388
N-ethylsulfonyl-1-(3-methoxyphenyl)-3-methyl-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxamide
CID 126742646

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-methyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126742813) is ethyl 3-methyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCC4(CC3)COC4)cc2)c2c(C)nn(-c3ccccc3)c2n1.
What is the InChIKey of ethyl 3-methyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is QKQJFZOSPBILRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-3-36-28(34)25-17-24(26-20(2)31-33(27(26)30-25)23-7-5-4-6-8-23)21-9-11-22(12-10-21)32-15-13-29(14-16-32)18-35-19-29/h4-12,17H,3,13-16,18-19H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 3-methyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126742813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).