13-methyl-11-(4-methylphenyl)-15-phenyl-2,14,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,11,13,16-hexaen-9-amine

C27H25N5 — CID 122377736

IUPAC13-methyl-11-(4-methylphenyl)-15-phenyl-2,14,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,11,13,16-hexaen-9-amine
SMILESCc1ccc(-c2c3c(N)c4c(nc3nc3c2c(C)nn3-c2ccccc2)CCCC4)cc1
InChIInChI=1S/C27H25N5/c1-16-12-14-18(15-13-16)23-22-17(2)31-32(19-8-4-3-5-9-19)27(22)30-26-24(23)25(28)20-10-6-7-11-21(20)29-26/h3-5,8-9,12-15H,6-7,10-11H2,1-2H3,(H2,28,29,30)
InChIKeySXGDYMWVWGXVIT-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.71
Rot. Bonds2

About 13-methyl-11-(4-methylphenyl)-15-phenyl-2,14,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,11,13,16-hexaen-9-amine

13-methyl-11-(4-methylphenyl)-15-phenyl-2,14,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,11,13,16-hexaen-9-amine (PubChem CID 122377736) has the molecular formula C27H25N5 and a molecular weight of 419.53 g/mol. Its IUPAC name is 13-methyl-11-(4-methylphenyl)-15-phenyl-2,14,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,11,13,16-hexaen-9-amine.

Molecular Properties

Compound Name13-methyl-11-(4-methylphenyl)-15-phenyl-2,14,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,11,13,16-hexaen-9-amine
PubChem CID122377736
Molecular FormulaC27H25N5
Molecular Weight419.53 g/mol
Exact Mass419.21
IUPAC Name13-methyl-11-(4-methylphenyl)-15-phenyl-2,14,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,11,13,16-hexaen-9-amine
SMILESCc1ccc(-c2c3c(N)c4c(nc3nc3c2c(C)nn3-c2ccccc2)CCCC4)cc1
InChIInChI=1S/C27H25N5/c1-16-12-14-18(15-13-16)23-22-17(2)31-32(19-8-4-3-5-9-19)27(22)30-26-24(23)25(28)20-10-6-7-11-21(20)29-26/h3-5,8-9,12-15H,6-7,10-11H2,1-2H3,(H2,28,29,30)
InChIKeySXGDYMWVWGXVIT-UHFFFAOYSA-N
XLogP5.71
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13-methyl-11-(4-methylphenyl)-15-phenyl-2,14,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,11,13,16-hexaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-11-(4-methylphenyl)-15-phenyl-2,14,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,11,13,16-hexaen-9-amine?
The IUPAC name of 13-methyl-11-(4-methylphenyl)-15-phenyl-2,14,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,11,13,16-hexaen-9-amine (CID 122377736) is 13-methyl-11-(4-methylphenyl)-15-phenyl-2,14,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,11,13,16-hexaen-9-amine.
What is the SMILES notation for 13-methyl-11-(4-methylphenyl)-15-phenyl-2,14,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,11,13,16-hexaen-9-amine?
The canonical SMILES for 13-methyl-11-(4-methylphenyl)-15-phenyl-2,14,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,11,13,16-hexaen-9-amine is Cc1ccc(-c2c3c(N)c4c(nc3nc3c2c(C)nn3-c2ccccc2)CCCC4)cc1.
What is the InChIKey of 13-methyl-11-(4-methylphenyl)-15-phenyl-2,14,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,11,13,16-hexaen-9-amine?
The InChIKey is SXGDYMWVWGXVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5/c1-16-12-14-18(15-13-16)23-22-17(2)31-32(19-8-4-3-5-9-19)27(22)30-26-24(23)25(28)20-10-6-7-11-21(20)29-26/h3-5,8-9,12-15H,6-7,10-11H2,1-2H3,(H2,28,29,30).
What are the key properties of 13-methyl-11-(4-methylphenyl)-15-phenyl-2,14,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,11,13,16-hexaen-9-amine?
13-methyl-11-(4-methylphenyl)-15-phenyl-2,14,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,11,13,16-hexaen-9-amine has a molecular weight of 419.53 g/mol, XLogP of 5.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-11-(4-methylphenyl)-15-phenyl-2,14,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,11,13,16-hexaen-9-amine is sourced from PubChem (CID 122377736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).