N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-17-pyridin-3-yl-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

C32H27N7O — CID 5036134

IUPACN-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-17-pyridin-3-yl-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
SMILESCOc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccc(C)cc2)C3c2cccnc2)cc1
InChIInChI=1S/C32H27N7O/c1-20-10-14-24(15-11-20)39-31-28(21(2)37-39)29(22-7-6-18-33-19-22)38-27-9-5-4-8-26(27)35-30(32(38)36-31)34-23-12-16-25(40-3)17-13-23/h4-19,29H,1-3H3,(H,34,35)
InChIKeyRSUWMBZBCCMWDG-UHFFFAOYSA-N
MW525.62 g/mol
LogP6.69
Rot. Bonds4

About N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-17-pyridin-3-yl-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

N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-17-pyridin-3-yl-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 5036134) has the molecular formula C32H27N7O and a molecular weight of 525.62 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-17-pyridin-3-yl-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 NameN-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-17-pyridin-3-yl-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 CID5036134
Molecular FormulaC32H27N7O
Molecular Weight525.62 g/mol
Exact Mass525.23
IUPAC NameN-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-17-pyridin-3-yl-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
SMILESCOc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccc(C)cc2)C3c2cccnc2)cc1
InChIInChI=1S/C32H27N7O/c1-20-10-14-24(15-11-20)39-31-28(21(2)37-39)29(22-7-6-18-33-19-22)38-27-9-5-4-8-26(27)35-30(32(38)36-31)34-23-12-16-25(40-3)17-13-23/h4-19,29H,1-3H3,(H,34,35)
InChIKeyRSUWMBZBCCMWDG-UHFFFAOYSA-N
XLogP6.69
TPSA79.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-17-pyridin-3-yl-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 N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-17-pyridin-3-yl-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 N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-17-pyridin-3-yl-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 5036134) is N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-17-pyridin-3-yl-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 N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-17-pyridin-3-yl-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 N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-17-pyridin-3-yl-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 COc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccc(C)cc2)C3c2cccnc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-17-pyridin-3-yl-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 RSUWMBZBCCMWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7O/c1-20-10-14-24(15-11-20)39-31-28(21(2)37-39)29(22-7-6-18-33-19-22)38-27-9-5-4-8-26(27)35-30(32(38)36-31)34-23-12-16-25(40-3)17-13-23/h4-19,29H,1-3H3,(H,34,35).
What are the key properties of N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-17-pyridin-3-yl-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?
N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-17-pyridin-3-yl-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 525.62 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-17-pyridin-3-yl-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 5036134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).