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]propan-1-ol

C23H27ClN2O3S — CID 59677219

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]propan-1-ol
SMILESCS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCCO)c3cccnc32)CC1
InChIInChI=1S/C23H27ClN2O3S/c1-30(28,29)26-11-8-16(9-12-26)22-20-7-6-19(24)15-18(20)14-17(4-3-13-27)21-5-2-10-25-23(21)22/h2,5-7,10,14-16,22,27H,3-4,8-9,11-13H2,1H3
InChIKeyQRZDGGRUONPPBM-UHFFFAOYSA-N
MW447.00 g/mol
LogP4.16
Rot. Bonds5

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]propan-1-ol

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]propan-1-ol (PubChem CID 59677219) has the molecular formula C23H27ClN2O3S and a molecular weight of 447.00 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]propan-1-ol.

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]propan-1-ol
PubChem CID59677219
Molecular FormulaC23H27ClN2O3S
Molecular Weight447.00 g/mol
Exact Mass446.14
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]propan-1-ol
SMILESCS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCCO)c3cccnc32)CC1
InChIInChI=1S/C23H27ClN2O3S/c1-30(28,29)26-11-8-16(9-12-26)22-20-7-6-19(24)15-18(20)14-17(4-3-13-27)21-5-2-10-25-23(21)22/h2,5-7,10,14-16,22,27H,3-4,8-9,11-13H2,1H3
InChIKeyQRZDGGRUONPPBM-UHFFFAOYSA-N
XLogP4.16
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]propan-1-ol 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]propan-1-ol?
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]propan-1-ol (CID 59677219) 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]propan-1-ol.
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]propan-1-ol?
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]propan-1-ol is CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCCO)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]propan-1-ol?
The InChIKey is QRZDGGRUONPPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3S/c1-30(28,29)26-11-8-16(9-12-26)22-20-7-6-19(24)15-18(20)14-17(4-3-13-27)21-5-2-10-25-23(21)22/h2,5-7,10,14-16,22,27H,3-4,8-9,11-13H2,1H3.
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]propan-1-ol?
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]propan-1-ol has a molecular weight of 447.00 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]propan-1-ol is sourced from PubChem (CID 59677219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).