1-[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]-3-(1H-imidazol-5-yl)pentan-3-ol

C28H33ClN4O3S — CID 59927650

IUPAC1-[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]-3-(1H-imidazol-5-yl)pentan-3-ol
SMILESCCC(O)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21)c1cnc[nH]1
InChIInChI=1S/C28H33ClN4O3S/c1-3-28(34,25-17-30-18-32-25)11-8-20-15-21-16-22(29)6-7-23(21)26(27-24(20)5-4-12-31-27)19-9-13-33(14-10-19)37(2,35)36/h4-7,12,15-19,26,34H,3,8-11,13-14H2,1-2H3,(H,30,32)
InChIKeyJBCLQDBIRIILCP-UHFFFAOYSA-N
MW541.12 g/mol
LogP5.19
Rot. Bonds7

About 1-[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]-3-(1H-imidazol-5-yl)pentan-3-ol

1-[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]-3-(1H-imidazol-5-yl)pentan-3-ol (PubChem CID 59927650) has the molecular formula C28H33ClN4O3S and a molecular weight of 541.12 g/mol. Its IUPAC name is 1-[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]-3-(1H-imidazol-5-yl)pentan-3-ol.

Molecular Properties

Compound Name1-[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]-3-(1H-imidazol-5-yl)pentan-3-ol
PubChem CID59927650
Molecular FormulaC28H33ClN4O3S
Molecular Weight541.12 g/mol
Exact Mass540.20
IUPAC Name1-[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]-3-(1H-imidazol-5-yl)pentan-3-ol
SMILESCCC(O)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21)c1cnc[nH]1
InChIInChI=1S/C28H33ClN4O3S/c1-3-28(34,25-17-30-18-32-25)11-8-20-15-21-16-22(29)6-7-23(21)26(27-24(20)5-4-12-31-27)19-9-13-33(14-10-19)37(2,35)36/h4-7,12,15-19,26,34H,3,8-11,13-14H2,1-2H3,(H,30,32)
InChIKeyJBCLQDBIRIILCP-UHFFFAOYSA-N
XLogP5.19
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.12
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[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]-3-(1H-imidazol-5-yl)pentan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]-3-(1H-imidazol-5-yl)pentan-3-ol?
The IUPAC name of 1-[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]-3-(1H-imidazol-5-yl)pentan-3-ol (CID 59927650) is 1-[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]-3-(1H-imidazol-5-yl)pentan-3-ol.
What is the SMILES notation for 1-[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]-3-(1H-imidazol-5-yl)pentan-3-ol?
The canonical SMILES for 1-[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]-3-(1H-imidazol-5-yl)pentan-3-ol is CCC(O)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21)c1cnc[nH]1.
What is the InChIKey of 1-[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]-3-(1H-imidazol-5-yl)pentan-3-ol?
The InChIKey is JBCLQDBIRIILCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O3S/c1-3-28(34,25-17-30-18-32-25)11-8-20-15-21-16-22(29)6-7-23(21)26(27-24(20)5-4-12-31-27)19-9-13-33(14-10-19)37(2,35)36/h4-7,12,15-19,26,34H,3,8-11,13-14H2,1-2H3,(H,30,32).
What are the key properties of 1-[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]-3-(1H-imidazol-5-yl)pentan-3-ol?
1-[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]-3-(1H-imidazol-5-yl)pentan-3-ol has a molecular weight of 541.12 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-3-(1H-imidazol-5-yl)pentan-3-ol is sourced from PubChem (CID 59927650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).