11,13-dimethyl-N-(4-methylphenyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine

C21H23N5 — CID 4975880

IUPAC11,13-dimethyl-N-(4-methylphenyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
SMILESCCCc1cc(Nc2ccc(C)cc2)n2nc3nc(C)cc(C)c3c2n1
InChIInChI=1S/C21H23N5/c1-5-6-17-12-18(23-16-9-7-13(2)8-10-16)26-21(24-17)19-14(3)11-15(4)22-20(19)25-26/h7-12,23H,5-6H2,1-4H3
InChIKeyBDQVVNHNGJZNRJ-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.90
Rot. Bonds4

About 11,13-dimethyl-N-(4-methylphenyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine

11,13-dimethyl-N-(4-methylphenyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine (PubChem CID 4975880) has the molecular formula C21H23N5 and a molecular weight of 345.45 g/mol. Its IUPAC name is 11,13-dimethyl-N-(4-methylphenyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine.

Molecular Properties

Compound Name11,13-dimethyl-N-(4-methylphenyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
PubChem CID4975880
Molecular FormulaC21H23N5
Molecular Weight345.45 g/mol
Exact Mass345.20
IUPAC Name11,13-dimethyl-N-(4-methylphenyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
SMILESCCCc1cc(Nc2ccc(C)cc2)n2nc3nc(C)cc(C)c3c2n1
InChIInChI=1S/C21H23N5/c1-5-6-17-12-18(23-16-9-7-13(2)8-10-16)26-21(24-17)19-14(3)11-15(4)22-20(19)25-26/h7-12,23H,5-6H2,1-4H3
InChIKeyBDQVVNHNGJZNRJ-UHFFFAOYSA-N
XLogP4.90
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11,13-dimethyl-N-(4-methylphenyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,13-dimethyl-N-(4-methylphenyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
The IUPAC name of 11,13-dimethyl-N-(4-methylphenyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine (CID 4975880) is 11,13-dimethyl-N-(4-methylphenyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine.
What is the SMILES notation for 11,13-dimethyl-N-(4-methylphenyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
The canonical SMILES for 11,13-dimethyl-N-(4-methylphenyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine is CCCc1cc(Nc2ccc(C)cc2)n2nc3nc(C)cc(C)c3c2n1.
What is the InChIKey of 11,13-dimethyl-N-(4-methylphenyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
The InChIKey is BDQVVNHNGJZNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5/c1-5-6-17-12-18(23-16-9-7-13(2)8-10-16)26-21(24-17)19-14(3)11-15(4)22-20(19)25-26/h7-12,23H,5-6H2,1-4H3.
What are the key properties of 11,13-dimethyl-N-(4-methylphenyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
11,13-dimethyl-N-(4-methylphenyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine has a molecular weight of 345.45 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethyl-N-(4-methylphenyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine is sourced from PubChem (CID 4975880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).