3-(3-methylsulfanylpropanoyl)-16-(3-phenyl-1H-pyrazole-5-carbonyl)-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

C35H40N8O5S — CID 139598445

IUPAC3-(3-methylsulfanylpropanoyl)-16-(3-phenyl-1H-pyrazole-5-carbonyl)-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)c2cc(-c4ccccc4)n[nH]2)CC(=O)NCCCOc2cccc(c2)C31
InChIInChI=1S/C35H40N8O5S/c1-49-18-12-32(46)43-15-11-29-33-34(43)25-9-5-10-26(19-25)48-17-6-13-36-30(44)21-41(16-14-37-31(45)22-42(29)23-38-33)35(47)28-20-27(39-40-28)24-7-3-2-4-8-24/h2-5,7-10,19-20,23,34H,6,11-18,21-22H2,1H3,(H,36,44)(H,37,45)(H,39,40)
InChIKeyOHAXZOOSRRVFQS-UHFFFAOYSA-N
MW684.82 g/mol
LogP2.66
Rot. Bonds5

About 3-(3-methylsulfanylpropanoyl)-16-(3-phenyl-1H-pyrazole-5-carbonyl)-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

3-(3-methylsulfanylpropanoyl)-16-(3-phenyl-1H-pyrazole-5-carbonyl)-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 139598445) has the molecular formula C35H40N8O5S and a molecular weight of 684.82 g/mol. Its IUPAC name is 3-(3-methylsulfanylpropanoyl)-16-(3-phenyl-1H-pyrazole-5-carbonyl)-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 Name3-(3-methylsulfanylpropanoyl)-16-(3-phenyl-1H-pyrazole-5-carbonyl)-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 CID139598445
Molecular FormulaC35H40N8O5S
Molecular Weight684.82 g/mol
Exact Mass684.28
IUPAC Name3-(3-methylsulfanylpropanoyl)-16-(3-phenyl-1H-pyrazole-5-carbonyl)-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)c2cc(-c4ccccc4)n[nH]2)CC(=O)NCCCOc2cccc(c2)C31
InChIInChI=1S/C35H40N8O5S/c1-49-18-12-32(46)43-15-11-29-33-34(43)25-9-5-10-26(19-25)48-17-6-13-36-30(44)21-41(16-14-37-31(45)22-42(29)23-38-33)35(47)28-20-27(39-40-28)24-7-3-2-4-8-24/h2-5,7-10,19-20,23,34H,6,11-18,21-22H2,1H3,(H,36,44)(H,37,45)(H,39,40)
InChIKeyOHAXZOOSRRVFQS-UHFFFAOYSA-N
XLogP2.66
TPSA154.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.82
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-(3-methylsulfanylpropanoyl)-16-(3-phenyl-1H-pyrazole-5-carbonyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluoro-2-propan-2-yloxyphenyl)-N-(3-imidazol-1-ylpropyl)-1H-pyrazole-5-carboxamide
CID 46948244
[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 45503263
N-[3-(1H-imidazol-1-yl)butyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 70712811
(4-(2-(1H-imidazol-1-yl)ethyl)piperazin-1-yl)(3-(3-methoxyphenyl)-1H-pyrazol-5-yl)methanone
CID 71788563
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 132286571
[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]-[2-[[5-(3-methoxyphenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]methanone
CID 67158286
3-(4-fluorophenyl)-N-((6-(4-methoxyphenyl)pyrimidin-4-yl)methyl)-1H-pyrazole-5-carboxamide
CID 122262426
N-((6-(4-fluorophenyl)pyrimidin-4-yl)methyl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 122262925
3-(2,5-dimethoxyphenyl)-N-((6-(4-fluorophenyl)pyrimidin-4-yl)methyl)-1H-pyrazole-5-carboxamide
CID 122262929
N-((6-(4-fluorophenyl)pyrimidin-4-yl)methyl)-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 122263029
5-{[5-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine
CID 165420842
N-[2-(1-Methyl-1H-1,3-benzodiazol-2-YL)ethyl]-1H,4H-chromeno[4,3-C]pyrazole-3-carboxamide
CID 20954246

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylpropanoyl)-16-(3-phenyl-1H-pyrazole-5-carbonyl)-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 3-(3-methylsulfanylpropanoyl)-16-(3-phenyl-1H-pyrazole-5-carbonyl)-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 139598445) is 3-(3-methylsulfanylpropanoyl)-16-(3-phenyl-1H-pyrazole-5-carbonyl)-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 3-(3-methylsulfanylpropanoyl)-16-(3-phenyl-1H-pyrazole-5-carbonyl)-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 3-(3-methylsulfanylpropanoyl)-16-(3-phenyl-1H-pyrazole-5-carbonyl)-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)c2cc(-c4ccccc4)n[nH]2)CC(=O)NCCCOc2cccc(c2)C31.
What is the InChIKey of 3-(3-methylsulfanylpropanoyl)-16-(3-phenyl-1H-pyrazole-5-carbonyl)-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 OHAXZOOSRRVFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O5S/c1-49-18-12-32(46)43-15-11-29-33-34(43)25-9-5-10-26(19-25)48-17-6-13-36-30(44)21-41(16-14-37-31(45)22-42(29)23-38-33)35(47)28-20-27(39-40-28)24-7-3-2-4-8-24/h2-5,7-10,19-20,23,34H,6,11-18,21-22H2,1H3,(H,36,44)(H,37,45)(H,39,40).
What are the key properties of 3-(3-methylsulfanylpropanoyl)-16-(3-phenyl-1H-pyrazole-5-carbonyl)-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?
3-(3-methylsulfanylpropanoyl)-16-(3-phenyl-1H-pyrazole-5-carbonyl)-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 684.82 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylpropanoyl)-16-(3-phenyl-1H-pyrazole-5-carbonyl)-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 139598445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).