12-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C24H25N7O4S — CID 87052525

IUPAC12-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C24H25N7O4S/c32-23(17-6-10-30(11-7-17)36(34,35)22-13-25-15-26-22)29-9-8-18-20(14-29)27-21-12-19(28-31(21)24(18)33)16-4-2-1-3-5-16/h1-5,12-13,15,17,28H,6-11,14H2,(H,25,26)
InChIKeyXKVAVXJISXXDDN-UHFFFAOYSA-N
MW507.58 g/mol
LogP1.40
Rot. Bonds4

About 12-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052525) has the molecular formula C24H25N7O4S and a molecular weight of 507.58 g/mol. Its IUPAC name is 12-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052525
Molecular FormulaC24H25N7O4S
Molecular Weight507.58 g/mol
Exact Mass507.17
IUPAC Name12-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C24H25N7O4S/c32-23(17-6-10-30(11-7-17)36(34,35)22-13-25-15-26-22)29-9-8-18-20(14-29)27-21-12-19(28-31(21)24(18)33)16-4-2-1-3-5-16/h1-5,12-13,15,17,28H,6-11,14H2,(H,25,26)
InChIKeyXKVAVXJISXXDDN-UHFFFAOYSA-N
XLogP1.40
TPSA136.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 12-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

5-phenyl-12-(3-phenyl-1H-pyrazole-5-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183873
N,N-dimethyl-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-sulfonamide
CID 53183897
5-phenyl-12-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052466
12-(2,6-dimethoxypyridine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183858
12-(1-methylindazole-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183865
[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-[4-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 91908228
12-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052515
N-[2-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-2-oxoethyl]-N-methyl-1H-imidazole-5-sulfonamide
CID 87052614
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methanone
CID 20856447
11-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53184075
5-(cyclopentanecarbonyl)-11-pyridin-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 98075145
5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride
CID 155823406

Frequently Asked Questions

What is the IUPAC name of 12-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052525) is 12-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1.
What is the InChIKey of 12-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is XKVAVXJISXXDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O4S/c32-23(17-6-10-30(11-7-17)36(34,35)22-13-25-15-26-22)29-9-8-18-20(14-29)27-21-12-19(28-31(21)24(18)33)16-4-2-1-3-5-16/h1-5,12-13,15,17,28H,6-11,14H2,(H,25,26).
What are the key properties of 12-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 507.58 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).