15-methyl-17-(2-methylphenyl)-N-(3-methylphenyl)-13-(4-methylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

C34H30N6 — CID 3726294

IUPAC15-methyl-17-(2-methylphenyl)-N-(3-methylphenyl)-13-(4-methylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
SMILESCc1ccc(-n2nc(C)c3c2N=C2C(Nc4cccc(C)c4)=Nc4ccccc4N2C3c2ccccc2C)cc1
InChIInChI=1S/C34H30N6/c1-21-16-18-26(19-17-21)40-33-30(24(4)38-40)31(27-13-6-5-11-23(27)3)39-29-15-8-7-14-28(29)36-32(34(39)37-33)35-25-12-9-10-22(2)20-25/h5-20,31H,1-4H3,(H,35,36)
InChIKeyHGVJRSPPSLUMKM-UHFFFAOYSA-N
MW522.66 g/mol
LogP7.90
Rot. Bonds3

About 15-methyl-17-(2-methylphenyl)-N-(3-methylphenyl)-13-(4-methylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

15-methyl-17-(2-methylphenyl)-N-(3-methylphenyl)-13-(4-methylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (PubChem CID 3726294) has the molecular formula C34H30N6 and a molecular weight of 522.66 g/mol. Its IUPAC name is 15-methyl-17-(2-methylphenyl)-N-(3-methylphenyl)-13-(4-methylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.

Molecular Properties

Compound Name15-methyl-17-(2-methylphenyl)-N-(3-methylphenyl)-13-(4-methylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
PubChem CID3726294
Molecular FormulaC34H30N6
Molecular Weight522.66 g/mol
Exact Mass522.25
IUPAC Name15-methyl-17-(2-methylphenyl)-N-(3-methylphenyl)-13-(4-methylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
SMILESCc1ccc(-n2nc(C)c3c2N=C2C(Nc4cccc(C)c4)=Nc4ccccc4N2C3c2ccccc2C)cc1
InChIInChI=1S/C34H30N6/c1-21-16-18-26(19-17-21)40-33-30(24(4)38-40)31(27-13-6-5-11-23(27)3)39-29-15-8-7-14-28(29)36-32(34(39)37-33)35-25-12-9-10-22(2)20-25/h5-20,31H,1-4H3,(H,35,36)
InChIKeyHGVJRSPPSLUMKM-UHFFFAOYSA-N
XLogP7.90
TPSA57.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 15-methyl-17-(2-methylphenyl)-N-(3-methylphenyl)-13-(4-methylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-methyl-17-(2-methylphenyl)-N-(3-methylphenyl)-13-(4-methylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The IUPAC name of 15-methyl-17-(2-methylphenyl)-N-(3-methylphenyl)-13-(4-methylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (CID 3726294) is 15-methyl-17-(2-methylphenyl)-N-(3-methylphenyl)-13-(4-methylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.
What is the SMILES notation for 15-methyl-17-(2-methylphenyl)-N-(3-methylphenyl)-13-(4-methylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The canonical SMILES for 15-methyl-17-(2-methylphenyl)-N-(3-methylphenyl)-13-(4-methylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is Cc1ccc(-n2nc(C)c3c2N=C2C(Nc4cccc(C)c4)=Nc4ccccc4N2C3c2ccccc2C)cc1.
What is the InChIKey of 15-methyl-17-(2-methylphenyl)-N-(3-methylphenyl)-13-(4-methylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The InChIKey is HGVJRSPPSLUMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6/c1-21-16-18-26(19-17-21)40-33-30(24(4)38-40)31(27-13-6-5-11-23(27)3)39-29-15-8-7-14-28(29)36-32(34(39)37-33)35-25-12-9-10-22(2)20-25/h5-20,31H,1-4H3,(H,35,36).
What are the key properties of 15-methyl-17-(2-methylphenyl)-N-(3-methylphenyl)-13-(4-methylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
15-methyl-17-(2-methylphenyl)-N-(3-methylphenyl)-13-(4-methylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine has a molecular weight of 522.66 g/mol, XLogP of 7.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-17-(2-methylphenyl)-N-(3-methylphenyl)-13-(4-methylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is sourced from PubChem (CID 3726294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).