1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

C29H35N7O4S — CID 110202020

IUPAC1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCOc1ccc(-c2[nH]ncc2CN2CCCN(S(=O)(=O)c3cn(C)cn3)C(c3ccccc3)CC(=O)NCC2)cc1
InChIInChI=1S/C29H35N7O4S/c1-34-20-28(31-21-34)41(38,39)36-15-6-14-35(16-13-30-27(37)17-26(36)22-7-4-3-5-8-22)19-24-18-32-33-29(24)23-9-11-25(40-2)12-10-23/h3-5,7-12,18,20-21,26H,6,13-17,19H2,1-2H3,(H,30,37)(H,32,33)
InChIKeyHVXNEMSUXUXOFY-UHFFFAOYSA-N
MW577.71 g/mol
LogP2.96
Rot. Bonds7

About 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (PubChem CID 110202020) has the molecular formula C29H35N7O4S and a molecular weight of 577.71 g/mol. Its IUPAC name is 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
PubChem CID110202020
Molecular FormulaC29H35N7O4S
Molecular Weight577.71 g/mol
Exact Mass577.25
IUPAC Name1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCOc1ccc(-c2[nH]ncc2CN2CCCN(S(=O)(=O)c3cn(C)cn3)C(c3ccccc3)CC(=O)NCC2)cc1
InChIInChI=1S/C29H35N7O4S/c1-34-20-28(31-21-34)41(38,39)36-15-6-14-35(16-13-30-27(37)17-26(36)22-7-4-3-5-8-22)19-24-18-32-33-29(24)23-9-11-25(40-2)12-10-23/h3-5,7-12,18,20-21,26H,6,13-17,19H2,1-2H3,(H,30,37)(H,32,33)
InChIKeyHVXNEMSUXUXOFY-UHFFFAOYSA-N
XLogP2.96
TPSA125.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.71
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (CID 110202020) is 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is COc1ccc(-c2[nH]ncc2CN2CCCN(S(=O)(=O)c3cn(C)cn3)C(c3ccccc3)CC(=O)NCC2)cc1.
What is the InChIKey of 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The InChIKey is HVXNEMSUXUXOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4S/c1-34-20-28(31-21-34)41(38,39)36-15-6-14-35(16-13-30-27(37)17-26(36)22-7-4-3-5-8-22)19-24-18-32-33-29(24)23-9-11-25(40-2)12-10-23/h3-5,7-12,18,20-21,26H,6,13-17,19H2,1-2H3,(H,30,37)(H,32,33).
What are the key properties of 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one has a molecular weight of 577.71 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110202020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).