formic acid;(3-methylsulfonylphenyl)-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone

C37H43N7O7S — CID 171317557

IUPACformic acid;(3-methylsulfonylphenyl)-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone
SMILESCc1cc(C(=O)N2CCCCN(C(=O)c3cccc(S(C)(=O)=O)c3)CCOc3cccc(c3)-c3nccn3CCC2)c2c(C)nn(C)c2n1.O=CO
InChIInChI=1S/C36H41N7O5S.CH2O2/c1-25-22-31(32-26(2)39-40(3)34(32)38-25)36(45)42-15-5-6-16-43(35(44)28-11-8-13-30(24-28)49(4,46)47)20-21-48-29-12-7-10-27(23-29)33-37-14-19-41(33)17-9-18-42;2-1-3/h7-8,10-14,19,22-24H,5-6,9,15-18,20-21H2,1-4H3;1H,(H,2,3)
InChIKeyCIQWQWOJTQQUDK-UHFFFAOYSA-N
MW729.86 g/mol
LogP4.40
Rot. Bonds3

About formic acid;(3-methylsulfonylphenyl)-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone

formic acid;(3-methylsulfonylphenyl)-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone (PubChem CID 171317557) has the molecular formula C37H43N7O7S and a molecular weight of 729.86 g/mol. Its IUPAC name is formic acid;(3-methylsulfonylphenyl)-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone.

Molecular Properties

Compound Nameformic acid;(3-methylsulfonylphenyl)-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone
PubChem CID171317557
Molecular FormulaC37H43N7O7S
Molecular Weight729.86 g/mol
Exact Mass729.29
IUPAC Nameformic acid;(3-methylsulfonylphenyl)-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone
SMILESCc1cc(C(=O)N2CCCCN(C(=O)c3cccc(S(C)(=O)=O)c3)CCOc3cccc(c3)-c3nccn3CCC2)c2c(C)nn(C)c2n1.O=CO
InChIInChI=1S/C36H41N7O5S.CH2O2/c1-25-22-31(32-26(2)39-40(3)34(32)38-25)36(45)42-15-5-6-16-43(35(44)28-11-8-13-30(24-28)49(4,46)47)20-21-48-29-12-7-10-27(23-29)33-37-14-19-41(33)17-9-18-42;2-1-3/h7-8,10-14,19,22-24H,5-6,9,15-18,20-21H2,1-4H3;1H,(H,2,3)
InChIKeyCIQWQWOJTQQUDK-UHFFFAOYSA-N
XLogP4.40
TPSA169.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.86
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze formic acid;(3-methylsulfonylphenyl)-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone with MolForge

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Related Compounds

[15-(1,3-dihydro-2-benzofuran-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone
CID 164693434
piperidin-1-yl-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 16620882
[4-(3-methylphenyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 16609903
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 34741949
azepan-1-yl-[1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidin-4-yl]methanone
CID 35430308
[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 95274393
methyl 5-[14-(3,4-dihydro-2H-chromene-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-5-oxopentanoate
CID 164695639
azepan-1-yl-[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl]methanone
CID 35184700
azepan-1-yl-[1,3-dimethyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridin-4-yl]methanone
CID 44823238
methane;(3-methylsulfonylphenyl)-morpholin-4-ylmethanone
CID 144625239
N,N-dimethyl-10-[2-(oxolan-2-ylmethoxy)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-15-sulfonamide
CID 162629478
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 16609853

Frequently Asked Questions

What is the IUPAC name of formic acid;(3-methylsulfonylphenyl)-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone?
The IUPAC name of formic acid;(3-methylsulfonylphenyl)-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone (CID 171317557) is formic acid;(3-methylsulfonylphenyl)-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone.
What is the SMILES notation for formic acid;(3-methylsulfonylphenyl)-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone?
The canonical SMILES for formic acid;(3-methylsulfonylphenyl)-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone is Cc1cc(C(=O)N2CCCCN(C(=O)c3cccc(S(C)(=O)=O)c3)CCOc3cccc(c3)-c3nccn3CCC2)c2c(C)nn(C)c2n1.O=CO.
What is the InChIKey of formic acid;(3-methylsulfonylphenyl)-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone?
The InChIKey is CIQWQWOJTQQUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N7O5S.CH2O2/c1-25-22-31(32-26(2)39-40(3)34(32)38-25)36(45)42-15-5-6-16-43(35(44)28-11-8-13-30(24-28)49(4,46)47)20-21-48-29-12-7-10-27(23-29)33-37-14-19-41(33)17-9-18-42;2-1-3/h7-8,10-14,19,22-24H,5-6,9,15-18,20-21H2,1-4H3;1H,(H,2,3).
What are the key properties of formic acid;(3-methylsulfonylphenyl)-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone?
formic acid;(3-methylsulfonylphenyl)-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone has a molecular weight of 729.86 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(3-methylsulfonylphenyl)-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone is sourced from PubChem (CID 171317557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).