[1-[12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol

C20H26N4OS — CID 46953636

IUPAC[1-[12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol
SMILESOCC1CCCN(c2ncc3c(n2)CC2CCC3N2Cc2cccs2)C1
InChIInChI=1S/C20H26N4OS/c25-13-14-3-1-7-23(11-14)20-21-10-17-18(22-20)9-15-5-6-19(17)24(15)12-16-4-2-8-26-16/h2,4,8,10,14-15,19,25H,1,3,5-7,9,11-13H2
InChIKeyASPBQXCPLUSKKZ-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.01
Rot. Bonds4

About [1-[12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol

[1-[12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol (PubChem CID 46953636) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is [1-[12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol
PubChem CID46953636
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name[1-[12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol
SMILESOCC1CCCN(c2ncc3c(n2)CC2CCC3N2Cc2cccs2)C1
InChIInChI=1S/C20H26N4OS/c25-13-14-3-1-7-23(11-14)20-21-10-17-18(22-20)9-15-5-6-19(17)24(15)12-16-4-2-8-26-16/h2,4,8,10,14-15,19,25H,1,3,5-7,9,11-13H2
InChIKeyASPBQXCPLUSKKZ-UHFFFAOYSA-N
XLogP3.01
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol 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 [1-[12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol?
The IUPAC name of [1-[12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol (CID 46953636) is [1-[12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol is OCC1CCCN(c2ncc3c(n2)CC2CCC3N2Cc2cccs2)C1.
What is the InChIKey of [1-[12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol?
The InChIKey is ASPBQXCPLUSKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c25-13-14-3-1-7-23(11-14)20-21-10-17-18(22-20)9-15-5-6-19(17)24(15)12-16-4-2-8-26-16/h2,4,8,10,14-15,19,25H,1,3,5-7,9,11-13H2.
What are the key properties of [1-[12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol?
[1-[12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol has a molecular weight of 370.52 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 46953636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).