8-[2-(1-methylpyrrolidin-1-ium-2-yl)ethyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride

C17H21ClN4O — CID 110186885

IUPAC8-[2-(1-methylpyrrolidin-1-ium-2-yl)ethyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride
SMILESC[NH+]1CCCC1CCn1c(=O)c2cccn2c2ncccc21.[Cl-]
InChIInChI=1S/C17H20N4O.ClH/c1-19-10-3-5-13(19)8-12-21-14-6-2-9-18-16(14)20-11-4-7-15(20)17(21)22;/h2,4,6-7,9,11,13H,3,5,8,10,12H2,1H3;1H
InChIKeyRIPVCLXIBVCBGE-UHFFFAOYSA-N
MW332.83 g/mol
LogP-2.28
Rot. Bonds3

About 8-[2-(1-methylpyrrolidin-1-ium-2-yl)ethyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride

8-[2-(1-methylpyrrolidin-1-ium-2-yl)ethyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride (PubChem CID 110186885) has the molecular formula C17H21ClN4O and a molecular weight of 332.83 g/mol. Its IUPAC name is 8-[2-(1-methylpyrrolidin-1-ium-2-yl)ethyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride.

Molecular Properties

Compound Name8-[2-(1-methylpyrrolidin-1-ium-2-yl)ethyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride
PubChem CID110186885
Molecular FormulaC17H21ClN4O
Molecular Weight332.83 g/mol
Exact Mass332.14
IUPAC Name8-[2-(1-methylpyrrolidin-1-ium-2-yl)ethyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride
SMILESC[NH+]1CCCC1CCn1c(=O)c2cccn2c2ncccc21.[Cl-]
InChIInChI=1S/C17H20N4O.ClH/c1-19-10-3-5-13(19)8-12-21-14-6-2-9-18-16(14)20-11-4-7-15(20)17(21)22;/h2,4,6-7,9,11,13H,3,5,8,10,12H2,1H3;1H
InChIKeyRIPVCLXIBVCBGE-UHFFFAOYSA-N
XLogP-2.28
TPSA43.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 5-2.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-[2-(1-methylpyrrolidin-1-ium-2-yl)ethyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(1-methylpyrrolidin-1-ium-2-yl)ethyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride?
The IUPAC name of 8-[2-(1-methylpyrrolidin-1-ium-2-yl)ethyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride (CID 110186885) is 8-[2-(1-methylpyrrolidin-1-ium-2-yl)ethyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride.
What is the SMILES notation for 8-[2-(1-methylpyrrolidin-1-ium-2-yl)ethyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride?
The canonical SMILES for 8-[2-(1-methylpyrrolidin-1-ium-2-yl)ethyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride is C[NH+]1CCCC1CCn1c(=O)c2cccn2c2ncccc21.[Cl-].
What is the InChIKey of 8-[2-(1-methylpyrrolidin-1-ium-2-yl)ethyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride?
The InChIKey is RIPVCLXIBVCBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O.ClH/c1-19-10-3-5-13(19)8-12-21-14-6-2-9-18-16(14)20-11-4-7-15(20)17(21)22;/h2,4,6-7,9,11,13H,3,5,8,10,12H2,1H3;1H.
What are the key properties of 8-[2-(1-methylpyrrolidin-1-ium-2-yl)ethyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride?
8-[2-(1-methylpyrrolidin-1-ium-2-yl)ethyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride has a molecular weight of 332.83 g/mol, XLogP of -2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(1-methylpyrrolidin-1-ium-2-yl)ethyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride is sourced from PubChem (CID 110186885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).