1,3-dihydroisoindol-2-yl-(6-piperidin-1-ylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone;formic acid

C21H27N5O5S — CID 171325819

IUPAC1,3-dihydroisoindol-2-yl-(6-piperidin-1-ylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone;formic acid
SMILESO=C(c1n[nH]c2c1CCN(S(=O)(=O)N1CCCCC1)C2)N1Cc2ccccc2C1.O=CO
InChIInChI=1S/C20H25N5O3S.CH2O2/c26-20(23-12-15-6-2-3-7-16(15)13-23)19-17-8-11-25(14-18(17)21-22-19)29(27,28)24-9-4-1-5-10-24;2-1-3/h2-3,6-7H,1,4-5,8-14H2,(H,21,22);1H,(H,2,3)
InChIKeyVBPYPQVWNSGKHT-UHFFFAOYSA-N
MW461.54 g/mol
LogP1.36
Rot. Bonds3

About 1,3-dihydroisoindol-2-yl-(6-piperidin-1-ylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone;formic acid

1,3-dihydroisoindol-2-yl-(6-piperidin-1-ylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone;formic acid (PubChem CID 171325819) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl-(6-piperidin-1-ylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone;formic acid.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl-(6-piperidin-1-ylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone;formic acid
PubChem CID171325819
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Name1,3-dihydroisoindol-2-yl-(6-piperidin-1-ylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone;formic acid
SMILESO=C(c1n[nH]c2c1CCN(S(=O)(=O)N1CCCCC1)C2)N1Cc2ccccc2C1.O=CO
InChIInChI=1S/C20H25N5O3S.CH2O2/c26-20(23-12-15-6-2-3-7-16(15)13-23)19-17-8-11-25(14-18(17)21-22-19)29(27,28)24-9-4-1-5-10-24;2-1-3/h2-3,6-7H,1,4-5,8-14H2,(H,21,22);1H,(H,2,3)
InChIKeyVBPYPQVWNSGKHT-UHFFFAOYSA-N
XLogP1.36
TPSA126.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 7694246
[3-(1,3-dihydroisoindole-2-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)methanone
CID 166623277
(6-tert-butylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 86270150
1-[3-(1,3-dihydroisoindole-2-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 166612764
2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557729
2-(azepan-1-ylsulfonyl)-5-chloro-3,4-dihydro-1H-isoquinoline
CID 131928265
[6-(furan-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
CID 97381233
(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-(5-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone
CID 139513724
(4-phenylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 77090678
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 56910846
1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 167785364
[4-(2-chlorophenoxy)piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 70744636

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroisoindol-2-yl-(6-piperidin-1-ylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone;formic acid?
The IUPAC name of 1,3-dihydroisoindol-2-yl-(6-piperidin-1-ylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone;formic acid (CID 171325819) is 1,3-dihydroisoindol-2-yl-(6-piperidin-1-ylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone;formic acid.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl-(6-piperidin-1-ylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone;formic acid?
The canonical SMILES for 1,3-dihydroisoindol-2-yl-(6-piperidin-1-ylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone;formic acid is O=C(c1n[nH]c2c1CCN(S(=O)(=O)N1CCCCC1)C2)N1Cc2ccccc2C1.O=CO.
What is the InChIKey of 1,3-dihydroisoindol-2-yl-(6-piperidin-1-ylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone;formic acid?
The InChIKey is VBPYPQVWNSGKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S.CH2O2/c26-20(23-12-15-6-2-3-7-16(15)13-23)19-17-8-11-25(14-18(17)21-22-19)29(27,28)24-9-4-1-5-10-24;2-1-3/h2-3,6-7H,1,4-5,8-14H2,(H,21,22);1H,(H,2,3).
What are the key properties of 1,3-dihydroisoindol-2-yl-(6-piperidin-1-ylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone;formic acid?
1,3-dihydroisoindol-2-yl-(6-piperidin-1-ylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone;formic acid has a molecular weight of 461.54 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl-(6-piperidin-1-ylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone;formic acid is sourced from PubChem (CID 171325819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).