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

C27H29ClN4O — CID 22178060

IUPAC10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-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)CCC2
InChIInChI=1S/C27H29ClN4O/c1-4-14-31(17-19-10-8-18(2)9-11-19)27-22-6-5-7-25(22)30-26-23(16-29-32(26)27)21-13-12-20(33-3)15-24(21)28/h8-13,15-16H,4-7,14,17H2,1-3H3
InChIKeyAUBTYMSRPCUPQF-UHFFFAOYSA-N
MW461.01 g/mol
LogP6.27
Rot. Bonds7

About 10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-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-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 22178060) has the molecular formula C27H29ClN4O and a molecular weight of 461.01 g/mol. Its IUPAC name is 10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-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-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID22178060
Molecular FormulaC27H29ClN4O
Molecular Weight461.01 g/mol
Exact Mass460.20
IUPAC Name10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-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)CCC2
InChIInChI=1S/C27H29ClN4O/c1-4-14-31(17-19-10-8-18(2)9-11-19)27-22-6-5-7-25(22)30-26-23(16-29-32(26)27)21-13-12-20(33-3)15-24(21)28/h8-13,15-16H,4-7,14,17H2,1-3H3
InChIKeyAUBTYMSRPCUPQF-UHFFFAOYSA-N
XLogP6.27
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-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-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-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 22178060) is 10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-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-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-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)CCC2.
What is the InChIKey of 10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is AUBTYMSRPCUPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O/c1-4-14-31(17-19-10-8-18(2)9-11-19)27-22-6-5-7-25(22)30-26-23(16-29-32(26)27)21-13-12-20(33-3)15-24(21)28/h8-13,15-16H,4-7,14,17H2,1-3H3.
What are the key properties of 10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-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-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 461.01 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chloro-4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 22178060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).