3-(12-methoxy-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propyl-pyridin-4-ylazanium chloride

C19H20ClN5O2 — CID 110188064

IUPAC3-(12-methoxy-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propyl-pyridin-4-ylazanium chloride
SMILESCOc1ccc2c(n1)n1cccc1c(=O)n2CCC[NH2+]c1ccncc1.[Cl-]
InChIInChI=1S/C19H19N5O2.ClH/c1-26-17-6-5-15-18(22-17)23-12-2-4-16(23)19(25)24(15)13-3-9-21-14-7-10-20-11-8-14;/h2,4-8,10-12H,3,9,13H2,1H3,(H,20,21);1H
InChIKeyYIBVEQNGJDDASZ-UHFFFAOYSA-N
MW385.86 g/mol
LogP-1.66
Rot. Bonds6

About 3-(12-methoxy-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propyl-pyridin-4-ylazanium chloride

3-(12-methoxy-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propyl-pyridin-4-ylazanium chloride (PubChem CID 110188064) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 3-(12-methoxy-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propyl-pyridin-4-ylazanium chloride.

Molecular Properties

Compound Name3-(12-methoxy-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propyl-pyridin-4-ylazanium chloride
PubChem CID110188064
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name3-(12-methoxy-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propyl-pyridin-4-ylazanium chloride
SMILESCOc1ccc2c(n1)n1cccc1c(=O)n2CCC[NH2+]c1ccncc1.[Cl-]
InChIInChI=1S/C19H19N5O2.ClH/c1-26-17-6-5-15-18(22-17)23-12-2-4-16(23)19(25)24(15)13-3-9-21-14-7-10-20-11-8-14;/h2,4-8,10-12H,3,9,13H2,1H3,(H,20,21);1H
InChIKeyYIBVEQNGJDDASZ-UHFFFAOYSA-N
XLogP-1.66
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 5-1.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(12-methoxy-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propyl-pyridin-4-ylazanium chloride with MolForge

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Related Compounds

12-methoxy-8-[3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride
CID 110188131
8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110188156
12-ethoxy-8-ethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110188611
8-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110188160
12-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-8-ethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110188733
8-(2-phenylethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110186700
3-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-(2-methoxy-3-pyridinyl)propanamide
CID 166897811
8-[3-(4-benzhydrylpiperazine-1,4-diium-1-yl)propyl]-12-methoxy-3-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride
CID 110173171
12-methoxy-8-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride
CID 110173156
8-[3-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-12-chloro-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride
CID 110188348
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
1-(3-aminopropyl)-7-methoxy-1,8-naphthyridin-2-one
CID 145350680

Frequently Asked Questions

What is the IUPAC name of 3-(12-methoxy-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propyl-pyridin-4-ylazanium chloride?
The IUPAC name of 3-(12-methoxy-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propyl-pyridin-4-ylazanium chloride (CID 110188064) is 3-(12-methoxy-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propyl-pyridin-4-ylazanium chloride.
What is the SMILES notation for 3-(12-methoxy-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propyl-pyridin-4-ylazanium chloride?
The canonical SMILES for 3-(12-methoxy-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propyl-pyridin-4-ylazanium chloride is COc1ccc2c(n1)n1cccc1c(=O)n2CCC[NH2+]c1ccncc1.[Cl-].
What is the InChIKey of 3-(12-methoxy-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propyl-pyridin-4-ylazanium chloride?
The InChIKey is YIBVEQNGJDDASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2.ClH/c1-26-17-6-5-15-18(22-17)23-12-2-4-16(23)19(25)24(15)13-3-9-21-14-7-10-20-11-8-14;/h2,4-8,10-12H,3,9,13H2,1H3,(H,20,21);1H.
What are the key properties of 3-(12-methoxy-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propyl-pyridin-4-ylazanium chloride?
3-(12-methoxy-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propyl-pyridin-4-ylazanium chloride has a molecular weight of 385.86 g/mol, XLogP of -1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-methoxy-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propyl-pyridin-4-ylazanium chloride is sourced from PubChem (CID 110188064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).