3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one

C26H27ClN4O3S — CID 59927648

IUPAC3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one
SMILESCS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCC(=O)c3cnc[nH]3)c3cccnc32)CC1
InChIInChI=1S/C26H27ClN4O3S/c1-35(33,34)31-11-8-17(9-12-31)25-21-6-5-20(27)14-19(21)13-18(22-3-2-10-29-26(22)25)4-7-24(32)23-15-28-16-30-23/h2-3,5-6,10,13-17,25H,4,7-9,11-12H2,1H3,(H,28,30)
InChIKeyUZEORAINZACMFA-UHFFFAOYSA-N
MW511.05 g/mol
LogP4.78
Rot. Bonds6

About 3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one

3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one (PubChem CID 59927648) has the molecular formula C26H27ClN4O3S and a molecular weight of 511.05 g/mol. Its IUPAC name is 3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one.

Molecular Properties

Compound Name3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one
PubChem CID59927648
Molecular FormulaC26H27ClN4O3S
Molecular Weight511.05 g/mol
Exact Mass510.15
IUPAC Name3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one
SMILESCS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCC(=O)c3cnc[nH]3)c3cccnc32)CC1
InChIInChI=1S/C26H27ClN4O3S/c1-35(33,34)31-11-8-17(9-12-31)25-21-6-5-20(27)14-19(21)13-18(22-3-2-10-29-26(22)25)4-7-24(32)23-15-28-16-30-23/h2-3,5-6,10,13-17,25H,4,7-9,11-12H2,1H3,(H,28,30)
InChIKeyUZEORAINZACMFA-UHFFFAOYSA-N
XLogP4.78
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.05
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one?
The IUPAC name of 3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one (CID 59927648) is 3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one.
What is the SMILES notation for 3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one?
The canonical SMILES for 3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one is CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCC(=O)c3cnc[nH]3)c3cccnc32)CC1.
What is the InChIKey of 3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one?
The InChIKey is UZEORAINZACMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3S/c1-35(33,34)31-11-8-17(9-12-31)25-21-6-5-20(27)14-19(21)13-18(22-3-2-10-29-26(22)25)4-7-24(32)23-15-28-16-30-23/h2-3,5-6,10,13-17,25H,4,7-9,11-12H2,1H3,(H,28,30).
What are the key properties of 3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one?
3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one has a molecular weight of 511.05 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one is sourced from PubChem (CID 59927648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).