3-[13-methyl-2-(1-methylsulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propylidenephosphane

C24H29N2PS — CID 142119640

IUPAC3-[13-methyl-2-(1-methylsulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propylidenephosphane
SMILES[H]/P=C/CCC1=Cc2cc(C)ccc2C(C2CCN(SC)CC2)c2ncccc21
InChIInChI=1S/C24H29N2PS/c1-17-7-8-21-20(15-17)16-19(5-4-14-27)22-6-3-11-25-24(22)23(21)18-9-12-26(28-2)13-10-18/h3,6-8,11,14-16,18,23,27H,4-5,9-10,12-13H2,1-2H3
InChIKeyXSUCKIVMSRTYPW-UHFFFAOYSA-N
MW408.55 g/mol
LogP6.09
Rot. Bonds5

About 3-[13-methyl-2-(1-methylsulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propylidenephosphane

3-[13-methyl-2-(1-methylsulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propylidenephosphane (PubChem CID 142119640) has the molecular formula C24H29N2PS and a molecular weight of 408.55 g/mol. Its IUPAC name is 3-[13-methyl-2-(1-methylsulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propylidenephosphane.

Molecular Properties

Compound Name3-[13-methyl-2-(1-methylsulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propylidenephosphane
PubChem CID142119640
Molecular FormulaC24H29N2PS
Molecular Weight408.55 g/mol
Exact Mass408.18
IUPAC Name3-[13-methyl-2-(1-methylsulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propylidenephosphane
SMILES[H]/P=C/CCC1=Cc2cc(C)ccc2C(C2CCN(SC)CC2)c2ncccc21
InChIInChI=1S/C24H29N2PS/c1-17-7-8-21-20(15-17)16-19(5-4-14-27)22-6-3-11-25-24(22)23(21)18-9-12-26(28-2)13-10-18/h3,6-8,11,14-16,18,23,27H,4-5,9-10,12-13H2,1-2H3
InChIKeyXSUCKIVMSRTYPW-UHFFFAOYSA-N
XLogP6.09
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[13-methyl-2-(1-methylsulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propylidenephosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[13-methyl-2-(1-methylsulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propylidenephosphane?
The IUPAC name of 3-[13-methyl-2-(1-methylsulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propylidenephosphane (CID 142119640) is 3-[13-methyl-2-(1-methylsulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propylidenephosphane.
What is the SMILES notation for 3-[13-methyl-2-(1-methylsulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propylidenephosphane?
The canonical SMILES for 3-[13-methyl-2-(1-methylsulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propylidenephosphane is [H]/P=C/CCC1=Cc2cc(C)ccc2C(C2CCN(SC)CC2)c2ncccc21.
What is the InChIKey of 3-[13-methyl-2-(1-methylsulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propylidenephosphane?
The InChIKey is XSUCKIVMSRTYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N2PS/c1-17-7-8-21-20(15-17)16-19(5-4-14-27)22-6-3-11-25-24(22)23(21)18-9-12-26(28-2)13-10-18/h3,6-8,11,14-16,18,23,27H,4-5,9-10,12-13H2,1-2H3.
What are the key properties of 3-[13-methyl-2-(1-methylsulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propylidenephosphane?
3-[13-methyl-2-(1-methylsulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propylidenephosphane has a molecular weight of 408.55 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[13-methyl-2-(1-methylsulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propylidenephosphane is sourced from PubChem (CID 142119640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).