4-methyl-3-[[4-(8-methylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]pyridine

C26H26N2S — CID 89348024

IUPAC4-methyl-3-[[4-(8-methylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]pyridine
SMILESC=C1Cc2ccccc2C(=C2CCN(Cc3cnccc3C)CC2)c2ccsc21
InChIInChI=1S/C26H26N2S/c1-18-7-11-27-16-22(18)17-28-12-8-20(9-13-28)25-23-6-4-3-5-21(23)15-19(2)26-24(25)10-14-29-26/h3-7,10-11,14,16H,2,8-9,12-13,15,17H2,1H3
InChIKeyNHIUEDXWWDNISV-UHFFFAOYSA-N
MW398.58 g/mol
LogP6.12
Rot. Bonds2

About 4-methyl-3-[[4-(8-methylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]pyridine

4-methyl-3-[[4-(8-methylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]pyridine (PubChem CID 89348024) has the molecular formula C26H26N2S and a molecular weight of 398.58 g/mol. Its IUPAC name is 4-methyl-3-[[4-(8-methylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]pyridine.

Molecular Properties

Compound Name4-methyl-3-[[4-(8-methylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]pyridine
PubChem CID89348024
Molecular FormulaC26H26N2S
Molecular Weight398.58 g/mol
Exact Mass398.18
IUPAC Name4-methyl-3-[[4-(8-methylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]pyridine
SMILESC=C1Cc2ccccc2C(=C2CCN(Cc3cnccc3C)CC2)c2ccsc21
InChIInChI=1S/C26H26N2S/c1-18-7-11-27-16-22(18)17-28-12-8-20(9-13-28)25-23-6-4-3-5-21(23)15-19(2)26-24(25)10-14-29-26/h3-7,10-11,14,16H,2,8-9,12-13,15,17H2,1H3
InChIKeyNHIUEDXWWDNISV-UHFFFAOYSA-N
XLogP6.12
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-methyl-3-[[4-(8-methylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[4-(8-methylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]pyridine?
The IUPAC name of 4-methyl-3-[[4-(8-methylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]pyridine (CID 89348024) is 4-methyl-3-[[4-(8-methylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]pyridine.
What is the SMILES notation for 4-methyl-3-[[4-(8-methylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]pyridine?
The canonical SMILES for 4-methyl-3-[[4-(8-methylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]pyridine is C=C1Cc2ccccc2C(=C2CCN(Cc3cnccc3C)CC2)c2ccsc21.
What is the InChIKey of 4-methyl-3-[[4-(8-methylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]pyridine?
The InChIKey is NHIUEDXWWDNISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2S/c1-18-7-11-27-16-22(18)17-28-12-8-20(9-13-28)25-23-6-4-3-5-21(23)15-19(2)26-24(25)10-14-29-26/h3-7,10-11,14,16H,2,8-9,12-13,15,17H2,1H3.
What are the key properties of 4-methyl-3-[[4-(8-methylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]pyridine?
4-methyl-3-[[4-(8-methylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]pyridine has a molecular weight of 398.58 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[4-(8-methylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]pyridine is sourced from PubChem (CID 89348024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).