1-(6-methoxypyridine-3-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

C25H30N6O5S — CID 110201995

IUPAC1-(6-methoxypyridine-3-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCOc1ccc(C(=O)N2CCCN(S(=O)(=O)c3cn(C)cn3)C(c3ccccc3)CC(=O)NCC2)cn1
InChIInChI=1S/C25H30N6O5S/c1-29-17-24(28-18-29)37(34,35)31-13-6-12-30(25(33)20-9-10-23(36-2)27-16-20)14-11-26-22(32)15-21(31)19-7-4-3-5-8-19/h3-5,7-10,16-18,21H,6,11-15H2,1-2H3,(H,26,32)
InChIKeyCGDPVUIVPVFGBM-UHFFFAOYSA-N
MW526.62 g/mol
LogP1.61
Rot. Bonds5

About 1-(6-methoxypyridine-3-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

1-(6-methoxypyridine-3-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (PubChem CID 110201995) has the molecular formula C25H30N6O5S and a molecular weight of 526.62 g/mol. Its IUPAC name is 1-(6-methoxypyridine-3-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name1-(6-methoxypyridine-3-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
PubChem CID110201995
Molecular FormulaC25H30N6O5S
Molecular Weight526.62 g/mol
Exact Mass526.20
IUPAC Name1-(6-methoxypyridine-3-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCOc1ccc(C(=O)N2CCCN(S(=O)(=O)c3cn(C)cn3)C(c3ccccc3)CC(=O)NCC2)cn1
InChIInChI=1S/C25H30N6O5S/c1-29-17-24(28-18-29)37(34,35)31-13-6-12-30(25(33)20-9-10-23(36-2)27-16-20)14-11-26-22(32)15-21(31)19-7-4-3-5-8-19/h3-5,7-10,16-18,21H,6,11-15H2,1-2H3,(H,26,32)
InChIKeyCGDPVUIVPVFGBM-UHFFFAOYSA-N
XLogP1.61
TPSA126.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxypyridine-3-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 1-(6-methoxypyridine-3-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (CID 110201995) is 1-(6-methoxypyridine-3-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 1-(6-methoxypyridine-3-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 1-(6-methoxypyridine-3-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is COc1ccc(C(=O)N2CCCN(S(=O)(=O)c3cn(C)cn3)C(c3ccccc3)CC(=O)NCC2)cn1.
What is the InChIKey of 1-(6-methoxypyridine-3-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The InChIKey is CGDPVUIVPVFGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O5S/c1-29-17-24(28-18-29)37(34,35)31-13-6-12-30(25(33)20-9-10-23(36-2)27-16-20)14-11-26-22(32)15-21(31)19-7-4-3-5-8-19/h3-5,7-10,16-18,21H,6,11-15H2,1-2H3,(H,26,32).
What are the key properties of 1-(6-methoxypyridine-3-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
1-(6-methoxypyridine-3-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one has a molecular weight of 526.62 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxypyridine-3-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).