11,13-dimethyl-N-(2-phenylethyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine

C22H25N5 — CID 4969783

IUPAC11,13-dimethyl-N-(2-phenylethyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
SMILESCCCc1cc(NCCc2ccccc2)n2nc3nc(C)cc(C)c3c2n1
InChIInChI=1S/C22H25N5/c1-4-8-18-14-19(23-12-11-17-9-6-5-7-10-17)27-22(25-18)20-15(2)13-16(3)24-21(20)26-27/h5-7,9-10,13-14,23H,4,8,11-12H2,1-3H3
InChIKeyNLVVBBSIKBYYHI-UHFFFAOYSA-N
MW359.48 g/mol
LogP4.50
Rot. Bonds6

About 11,13-dimethyl-N-(2-phenylethyl)-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-(2-phenylethyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine (PubChem CID 4969783) has the molecular formula C22H25N5 and a molecular weight of 359.48 g/mol. Its IUPAC name is 11,13-dimethyl-N-(2-phenylethyl)-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-(2-phenylethyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
PubChem CID4969783
Molecular FormulaC22H25N5
Molecular Weight359.48 g/mol
Exact Mass359.21
IUPAC Name11,13-dimethyl-N-(2-phenylethyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
SMILESCCCc1cc(NCCc2ccccc2)n2nc3nc(C)cc(C)c3c2n1
InChIInChI=1S/C22H25N5/c1-4-8-18-14-19(23-12-11-17-9-6-5-7-10-17)27-22(25-18)20-15(2)13-16(3)24-21(20)26-27/h5-7,9-10,13-14,23H,4,8,11-12H2,1-3H3
InChIKeyNLVVBBSIKBYYHI-UHFFFAOYSA-N
XLogP4.50
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11,13-dimethyl-N-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine (CID 4969783) is 11,13-dimethyl-N-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine is CCCc1cc(NCCc2ccccc2)n2nc3nc(C)cc(C)c3c2n1.
What is the InChIKey of 11,13-dimethyl-N-(2-phenylethyl)-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 NLVVBBSIKBYYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5/c1-4-8-18-14-19(23-12-11-17-9-6-5-7-10-17)27-22(25-18)20-15(2)13-16(3)24-21(20)26-27/h5-7,9-10,13-14,23H,4,8,11-12H2,1-3H3.
What are the key properties of 11,13-dimethyl-N-(2-phenylethyl)-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-(2-phenylethyl)-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 359.48 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethyl-N-(2-phenylethyl)-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 4969783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).