10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C26H27ClN4O2 — CID 22178062

IUPAC10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCCN(Cc1ccc(C)cc1)c1c2c(nc3c(-c4ccc(OC)cc4Cl)cnn13)COC2
InChIInChI=1S/C26H27ClN4O2/c1-4-11-30(14-18-7-5-17(2)6-8-18)26-22-15-33-16-24(22)29-25-21(13-28-31(25)26)20-10-9-19(32-3)12-23(20)27/h5-10,12-13H,4,11,14-16H2,1-3H3
InChIKeyNPPSUJSKOYABDX-UHFFFAOYSA-N
MW462.98 g/mol
LogP5.81
Rot. Bonds7

About 10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 22178062) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound Name10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID22178062
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC Name10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCCN(Cc1ccc(C)cc1)c1c2c(nc3c(-c4ccc(OC)cc4Cl)cnn13)COC2
InChIInChI=1S/C26H27ClN4O2/c1-4-11-30(14-18-7-5-17(2)6-8-18)26-22-15-33-16-24(22)29-25-21(13-28-31(25)26)20-10-9-19(32-3)12-23(20)27/h5-10,12-13H,4,11,14-16H2,1-3H3
InChIKeyNPPSUJSKOYABDX-UHFFFAOYSA-N
XLogP5.81
TPSA51.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of 10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 22178062) is 10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for 10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for 10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CCCN(Cc1ccc(C)cc1)c1c2c(nc3c(-c4ccc(OC)cc4Cl)cnn13)COC2.
What is the InChIKey of 10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is NPPSUJSKOYABDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c1-4-11-30(14-18-7-5-17(2)6-8-18)26-22-15-33-16-24(22)29-25-21(13-28-31(25)26)20-10-9-19(32-3)12-23(20)27/h5-10,12-13H,4,11,14-16H2,1-3H3.
What are the key properties of 10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 462.98 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 22178062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).