1-(1-methylimidazole-2-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

C23H29N7O4S — CID 110202007

IUPAC1-(1-methylimidazole-2-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCn1cnc(S(=O)(=O)N2CCCN(C(=O)c3nccn3C)CCNC(=O)CC2c2ccccc2)c1
InChIInChI=1S/C23H29N7O4S/c1-27-16-21(26-17-27)35(33,34)30-12-6-11-29(23(32)22-25-9-13-28(22)2)14-10-24-20(31)15-19(30)18-7-4-3-5-8-18/h3-5,7-9,13,16-17,19H,6,10-12,14-15H2,1-2H3,(H,24,31)
InChIKeyKINOSLINGBXRLJ-UHFFFAOYSA-N
MW499.60 g/mol
LogP0.94
Rot. Bonds4

About 1-(1-methylimidazole-2-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

1-(1-methylimidazole-2-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (PubChem CID 110202007) has the molecular formula C23H29N7O4S and a molecular weight of 499.60 g/mol. Its IUPAC name is 1-(1-methylimidazole-2-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name1-(1-methylimidazole-2-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
PubChem CID110202007
Molecular FormulaC23H29N7O4S
Molecular Weight499.60 g/mol
Exact Mass499.20
IUPAC Name1-(1-methylimidazole-2-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCn1cnc(S(=O)(=O)N2CCCN(C(=O)c3nccn3C)CCNC(=O)CC2c2ccccc2)c1
InChIInChI=1S/C23H29N7O4S/c1-27-16-21(26-17-27)35(33,34)30-12-6-11-29(23(32)22-25-9-13-28(22)2)14-10-24-20(31)15-19(30)18-7-4-3-5-8-18/h3-5,7-9,13,16-17,19H,6,10-12,14-15H2,1-2H3,(H,24,31)
InChIKeyKINOSLINGBXRLJ-UHFFFAOYSA-N
XLogP0.94
TPSA122.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazole-2-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 1-(1-methylimidazole-2-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (CID 110202007) is 1-(1-methylimidazole-2-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 1-(1-methylimidazole-2-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 1-(1-methylimidazole-2-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is Cn1cnc(S(=O)(=O)N2CCCN(C(=O)c3nccn3C)CCNC(=O)CC2c2ccccc2)c1.
What is the InChIKey of 1-(1-methylimidazole-2-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The InChIKey is KINOSLINGBXRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O4S/c1-27-16-21(26-17-27)35(33,34)30-12-6-11-29(23(32)22-25-9-13-28(22)2)14-10-24-20(31)15-19(30)18-7-4-3-5-8-18/h3-5,7-9,13,16-17,19H,6,10-12,14-15H2,1-2H3,(H,24,31).
What are the key properties of 1-(1-methylimidazole-2-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
1-(1-methylimidazole-2-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one has a molecular weight of 499.60 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazole-2-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110202007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).