7-phenyl-8-(pyridin-4-ylmethyl)-1-pyridin-3-ylsulfonyl-1,4,8-triazacycloundecan-5-one

C25H29N5O3S — CID 110201976

IUPAC7-phenyl-8-(pyridin-4-ylmethyl)-1-pyridin-3-ylsulfonyl-1,4,8-triazacycloundecan-5-one
SMILESO=C1CC(c2ccccc2)N(Cc2ccncc2)CCCN(S(=O)(=O)c2cccnc2)CCN1
InChIInChI=1S/C25H29N5O3S/c31-25-18-24(22-6-2-1-3-7-22)29(20-21-9-12-26-13-10-21)15-5-16-30(17-14-28-25)34(32,33)23-8-4-11-27-19-23/h1-4,6-13,19,24H,5,14-18,20H2,(H,28,31)
InChIKeyCJVBFBHSEOIICX-UHFFFAOYSA-N
MW479.61 g/mol
LogP2.62
Rot. Bonds5

About 7-phenyl-8-(pyridin-4-ylmethyl)-1-pyridin-3-ylsulfonyl-1,4,8-triazacycloundecan-5-one

7-phenyl-8-(pyridin-4-ylmethyl)-1-pyridin-3-ylsulfonyl-1,4,8-triazacycloundecan-5-one (PubChem CID 110201976) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 7-phenyl-8-(pyridin-4-ylmethyl)-1-pyridin-3-ylsulfonyl-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name7-phenyl-8-(pyridin-4-ylmethyl)-1-pyridin-3-ylsulfonyl-1,4,8-triazacycloundecan-5-one
PubChem CID110201976
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name7-phenyl-8-(pyridin-4-ylmethyl)-1-pyridin-3-ylsulfonyl-1,4,8-triazacycloundecan-5-one
SMILESO=C1CC(c2ccccc2)N(Cc2ccncc2)CCCN(S(=O)(=O)c2cccnc2)CCN1
InChIInChI=1S/C25H29N5O3S/c31-25-18-24(22-6-2-1-3-7-22)29(20-21-9-12-26-13-10-21)15-5-16-30(17-14-28-25)34(32,33)23-8-4-11-27-19-23/h1-4,6-13,19,24H,5,14-18,20H2,(H,28,31)
InChIKeyCJVBFBHSEOIICX-UHFFFAOYSA-N
XLogP2.62
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-phenyl-8-(pyridin-4-ylmethyl)-1-pyridin-3-ylsulfonyl-1,4,8-triazacycloundecan-5-one 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

1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201982
4-[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]benzonitrile
CID 110201897
1-[2-(1H-indol-3-yl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201902
1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201957
1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201942
1-(2,4-dimethoxybenzoyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201901
2-pyridin-3-yl-1-(pyridin-4-ylmethyl)piperazine
CID 120768078
1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine
CID 55627851
3-[4-(bromomethyl)piperidin-1-yl]sulfonylpyridine
CID 80668698
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199889
2-[(4-phenoxyphenyl)methyl]-9-pyridin-3-ylsulfonyl-2,9-diazaspiro[4.5]decan-1-one
CID 23135240
7-phenyl-1-[(3-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one
CID 139002085

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-8-(pyridin-4-ylmethyl)-1-pyridin-3-ylsulfonyl-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 7-phenyl-8-(pyridin-4-ylmethyl)-1-pyridin-3-ylsulfonyl-1,4,8-triazacycloundecan-5-one (CID 110201976) is 7-phenyl-8-(pyridin-4-ylmethyl)-1-pyridin-3-ylsulfonyl-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 7-phenyl-8-(pyridin-4-ylmethyl)-1-pyridin-3-ylsulfonyl-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 7-phenyl-8-(pyridin-4-ylmethyl)-1-pyridin-3-ylsulfonyl-1,4,8-triazacycloundecan-5-one is O=C1CC(c2ccccc2)N(Cc2ccncc2)CCCN(S(=O)(=O)c2cccnc2)CCN1.
What is the InChIKey of 7-phenyl-8-(pyridin-4-ylmethyl)-1-pyridin-3-ylsulfonyl-1,4,8-triazacycloundecan-5-one?
The InChIKey is CJVBFBHSEOIICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c31-25-18-24(22-6-2-1-3-7-22)29(20-21-9-12-26-13-10-21)15-5-16-30(17-14-28-25)34(32,33)23-8-4-11-27-19-23/h1-4,6-13,19,24H,5,14-18,20H2,(H,28,31).
What are the key properties of 7-phenyl-8-(pyridin-4-ylmethyl)-1-pyridin-3-ylsulfonyl-1,4,8-triazacycloundecan-5-one?
7-phenyl-8-(pyridin-4-ylmethyl)-1-pyridin-3-ylsulfonyl-1,4,8-triazacycloundecan-5-one has a molecular weight of 479.61 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-8-(pyridin-4-ylmethyl)-1-pyridin-3-ylsulfonyl-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).