16-(4-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

C34H40N8O5S — CID 138807005

IUPAC16-(4-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESCSCCC(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cnn4cccc(C)c24)CC(=O)NCCCOc2cccc(c2)C31
InChIInChI=1S/C34H40N8O5S/c1-23-6-4-13-42-32(23)26(19-38-42)34(46)39-15-12-36-29(44)21-40-22-37-31-27(40)9-14-41(30(45)10-17-48-2)33(31)24-7-3-8-25(18-24)47-16-5-11-35-28(43)20-39/h3-4,6-8,13,18-19,22,33H,5,9-12,14-17,20-21H2,1-2H3,(H,35,43)(H,36,44)
InChIKeyZFJRSALKBXBBMZ-UHFFFAOYSA-N
MW672.81 g/mol
LogP2.22
Rot. Bonds4

About 16-(4-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

16-(4-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (PubChem CID 138807005) has the molecular formula C34H40N8O5S and a molecular weight of 672.81 g/mol. Its IUPAC name is 16-(4-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.

Molecular Properties

Compound Name16-(4-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
PubChem CID138807005
Molecular FormulaC34H40N8O5S
Molecular Weight672.81 g/mol
Exact Mass672.28
IUPAC Name16-(4-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESCSCCC(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cnn4cccc(C)c24)CC(=O)NCCCOc2cccc(c2)C31
InChIInChI=1S/C34H40N8O5S/c1-23-6-4-13-42-32(23)26(19-38-42)34(46)39-15-12-36-29(44)21-40-22-37-31-27(40)9-14-41(30(45)10-17-48-2)33(31)24-7-3-8-25(18-24)47-16-5-11-35-28(43)20-39/h3-4,6-8,13,18-19,22,33H,5,9-12,14-17,20-21H2,1-2H3,(H,35,43)(H,36,44)
InChIKeyZFJRSALKBXBBMZ-UHFFFAOYSA-N
XLogP2.22
TPSA143.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.81
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 16-(4-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione with MolForge

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Related Compounds

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4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-(3-methoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
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CID 87381454
4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 87381553
1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(2-methoxyphenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
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4-N-ethyl-5-N-[2-[3-(3-fluoropropoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
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5-N-[2-[3-(3-fluoropropoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N-(2-methoxyethyl)-4-N,1-dimethylpyrazole-4,5-dicarboxamide
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Frequently Asked Questions

What is the IUPAC name of 16-(4-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The IUPAC name of 16-(4-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (CID 138807005) is 16-(4-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.
What is the SMILES notation for 16-(4-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The canonical SMILES for 16-(4-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is CSCCC(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cnn4cccc(C)c24)CC(=O)NCCCOc2cccc(c2)C31.
What is the InChIKey of 16-(4-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The InChIKey is ZFJRSALKBXBBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O5S/c1-23-6-4-13-42-32(23)26(19-38-42)34(46)39-15-12-36-29(44)21-40-22-37-31-27(40)9-14-41(30(45)10-17-48-2)33(31)24-7-3-8-25(18-24)47-16-5-11-35-28(43)20-39/h3-4,6-8,13,18-19,22,33H,5,9-12,14-17,20-21H2,1-2H3,(H,35,43)(H,36,44).
What are the key properties of 16-(4-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
16-(4-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione has a molecular weight of 672.81 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is sourced from PubChem (CID 138807005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).