10-(2-chloro-6-methylphenyl)-12-N-(2,2-dimethoxyethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine

C20H21ClN6O2 — CID 54421199

IUPAC10-(2-chloro-6-methylphenyl)-12-N-(2,2-dimethoxyethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine
SMILESCOC(CNc1cc(-c2c(C)cccc2Cl)c2nc(N)c3cncn3c2n1)OC
InChIInChI=1S/C20H21ClN6O2/c1-11-5-4-6-13(21)17(11)12-7-15(24-9-16(28-2)29-3)25-20-18(12)26-19(22)14-8-23-10-27(14)20/h4-8,10,16H,9H2,1-3H3,(H2,22,26)(H,24,25)
InChIKeyWAXNFVJHGNLFJV-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.52
Rot. Bonds6

About 10-(2-chloro-6-methylphenyl)-12-N-(2,2-dimethoxyethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine

10-(2-chloro-6-methylphenyl)-12-N-(2,2-dimethoxyethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine (PubChem CID 54421199) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 10-(2-chloro-6-methylphenyl)-12-N-(2,2-dimethoxyethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine.

Molecular Properties

Compound Name10-(2-chloro-6-methylphenyl)-12-N-(2,2-dimethoxyethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine
PubChem CID54421199
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name10-(2-chloro-6-methylphenyl)-12-N-(2,2-dimethoxyethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine
SMILESCOC(CNc1cc(-c2c(C)cccc2Cl)c2nc(N)c3cncn3c2n1)OC
InChIInChI=1S/C20H21ClN6O2/c1-11-5-4-6-13(21)17(11)12-7-15(24-9-16(28-2)29-3)25-20-18(12)26-19(22)14-8-23-10-27(14)20/h4-8,10,16H,9H2,1-3H3,(H2,22,26)(H,24,25)
InChIKeyWAXNFVJHGNLFJV-UHFFFAOYSA-N
XLogP3.52
TPSA99.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 10-(2-chloro-6-methylphenyl)-12-N-(2,2-dimethoxyethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2-chloro-6-methylphenyl)-12-N-(2,2-dimethoxyethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine?
The IUPAC name of 10-(2-chloro-6-methylphenyl)-12-N-(2,2-dimethoxyethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine (CID 54421199) is 10-(2-chloro-6-methylphenyl)-12-N-(2,2-dimethoxyethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine.
What is the SMILES notation for 10-(2-chloro-6-methylphenyl)-12-N-(2,2-dimethoxyethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine?
The canonical SMILES for 10-(2-chloro-6-methylphenyl)-12-N-(2,2-dimethoxyethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine is COC(CNc1cc(-c2c(C)cccc2Cl)c2nc(N)c3cncn3c2n1)OC.
What is the InChIKey of 10-(2-chloro-6-methylphenyl)-12-N-(2,2-dimethoxyethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine?
The InChIKey is WAXNFVJHGNLFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-11-5-4-6-13(21)17(11)12-7-15(24-9-16(28-2)29-3)25-20-18(12)26-19(22)14-8-23-10-27(14)20/h4-8,10,16H,9H2,1-3H3,(H2,22,26)(H,24,25).
What are the key properties of 10-(2-chloro-6-methylphenyl)-12-N-(2,2-dimethoxyethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine?
10-(2-chloro-6-methylphenyl)-12-N-(2,2-dimethoxyethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine has a molecular weight of 412.88 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chloro-6-methylphenyl)-12-N-(2,2-dimethoxyethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine is sourced from PubChem (CID 54421199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).