3-ethyl-12-methoxy-5-methyl-8-[3-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride

C26H40Cl2N6O2 — CID 110173217

IUPAC3-ethyl-12-methoxy-5-methyl-8-[3-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride
SMILESCCc1nc(C)c2c(=O)n(CCC[NH+]3CCC([NH+]4CCCCC4)CC3)c3ccc(OC)nc3n12.[Cl-].[Cl-]
InChIInChI=1S/C26H38N6O2.2ClH/c1-4-22-27-19(2)24-26(33)31(21-9-10-23(34-3)28-25(21)32(22)24)16-8-13-29-17-11-20(12-18-29)30-14-6-5-7-15-30;;/h9-10,20H,4-8,11-18H2,1-3H3;2*1H
InChIKeyJVAHZYSSNLVJRU-UHFFFAOYSA-N
MW539.55 g/mol
LogP-5.56
Rot. Bonds7

About 3-ethyl-12-methoxy-5-methyl-8-[3-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride

3-ethyl-12-methoxy-5-methyl-8-[3-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride (PubChem CID 110173217) has the molecular formula C26H40Cl2N6O2 and a molecular weight of 539.55 g/mol. Its IUPAC name is 3-ethyl-12-methoxy-5-methyl-8-[3-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride.

Molecular Properties

Compound Name3-ethyl-12-methoxy-5-methyl-8-[3-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride
PubChem CID110173217
Molecular FormulaC26H40Cl2N6O2
Molecular Weight539.55 g/mol
Exact Mass538.26
IUPAC Name3-ethyl-12-methoxy-5-methyl-8-[3-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride
SMILESCCc1nc(C)c2c(=O)n(CCC[NH+]3CCC([NH+]4CCCCC4)CC3)c3ccc(OC)nc3n12.[Cl-].[Cl-]
InChIInChI=1S/C26H38N6O2.2ClH/c1-4-22-27-19(2)24-26(33)31(21-9-10-23(34-3)28-25(21)32(22)24)16-8-13-29-17-11-20(12-18-29)30-14-6-5-7-15-30;;/h9-10,20H,4-8,11-18H2,1-3H3;2*1H
InChIKeyJVAHZYSSNLVJRU-UHFFFAOYSA-N
XLogP-5.56
TPSA70.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 5-5.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-ethyl-12-methoxy-5-methyl-8-[3-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride 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-ethyl-12-methoxy-5-methyl-8-[3-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride?
The IUPAC name of 3-ethyl-12-methoxy-5-methyl-8-[3-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride (CID 110173217) is 3-ethyl-12-methoxy-5-methyl-8-[3-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride.
What is the SMILES notation for 3-ethyl-12-methoxy-5-methyl-8-[3-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride?
The canonical SMILES for 3-ethyl-12-methoxy-5-methyl-8-[3-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride is CCc1nc(C)c2c(=O)n(CCC[NH+]3CCC([NH+]4CCCCC4)CC3)c3ccc(OC)nc3n12.[Cl-].[Cl-].
What is the InChIKey of 3-ethyl-12-methoxy-5-methyl-8-[3-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride?
The InChIKey is JVAHZYSSNLVJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O2.2ClH/c1-4-22-27-19(2)24-26(33)31(21-9-10-23(34-3)28-25(21)32(22)24)16-8-13-29-17-11-20(12-18-29)30-14-6-5-7-15-30;;/h9-10,20H,4-8,11-18H2,1-3H3;2*1H.
What are the key properties of 3-ethyl-12-methoxy-5-methyl-8-[3-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride?
3-ethyl-12-methoxy-5-methyl-8-[3-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride has a molecular weight of 539.55 g/mol, XLogP of -5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-12-methoxy-5-methyl-8-[3-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride is sourced from PubChem (CID 110173217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).