N-(1,3-benzodioxol-5-yl)-15-methyl-13,17-diphenyl-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

C32H24N6O2 — CID 3788039

IUPACN-(1,3-benzodioxol-5-yl)-15-methyl-13,17-diphenyl-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
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccccc1)N1C(=N2)C(Nc2ccc3c(c2)OCO3)=Nc2ccccc21
InChIInChI=1S/C32H24N6O2/c1-20-28-29(21-10-4-2-5-11-21)37-25-15-9-8-14-24(25)34-30(33-22-16-17-26-27(18-22)40-19-39-26)32(37)35-31(28)38(36-20)23-12-6-3-7-13-23/h2-18,29H,19H2,1H3,(H,33,34)
InChIKeyAIXYPXYZFZUEDL-UHFFFAOYSA-N
MW524.58 g/mol
LogP6.70
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-15-methyl-13,17-diphenyl-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-(1,3-benzodioxol-5-yl)-15-methyl-13,17-diphenyl-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 3788039) has the molecular formula C32H24N6O2 and a molecular weight of 524.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-15-methyl-13,17-diphenyl-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-(1,3-benzodioxol-5-yl)-15-methyl-13,17-diphenyl-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 CID3788039
Molecular FormulaC32H24N6O2
Molecular Weight524.58 g/mol
Exact Mass524.20
IUPAC NameN-(1,3-benzodioxol-5-yl)-15-methyl-13,17-diphenyl-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
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccccc1)N1C(=N2)C(Nc2ccc3c(c2)OCO3)=Nc2ccccc21
InChIInChI=1S/C32H24N6O2/c1-20-28-29(21-10-4-2-5-11-21)37-25-15-9-8-14-24(25)34-30(33-22-16-17-26-27(18-22)40-19-39-26)32(37)35-31(28)38(36-20)23-12-6-3-7-13-23/h2-18,29H,19H2,1H3,(H,33,34)
InChIKeyAIXYPXYZFZUEDL-UHFFFAOYSA-N
XLogP6.70
TPSA76.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-yl)-15-methyl-13,17-diphenyl-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-(1,3-benzodioxol-5-yl)-15-methyl-13,17-diphenyl-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-(1,3-benzodioxol-5-yl)-15-methyl-13,17-diphenyl-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 3788039) is N-(1,3-benzodioxol-5-yl)-15-methyl-13,17-diphenyl-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-(1,3-benzodioxol-5-yl)-15-methyl-13,17-diphenyl-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-(1,3-benzodioxol-5-yl)-15-methyl-13,17-diphenyl-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 Cc1nn(-c2ccccc2)c2c1C(c1ccccc1)N1C(=N2)C(Nc2ccc3c(c2)OCO3)=Nc2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-15-methyl-13,17-diphenyl-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 AIXYPXYZFZUEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N6O2/c1-20-28-29(21-10-4-2-5-11-21)37-25-15-9-8-14-24(25)34-30(33-22-16-17-26-27(18-22)40-19-39-26)32(37)35-31(28)38(36-20)23-12-6-3-7-13-23/h2-18,29H,19H2,1H3,(H,33,34).
What are the key properties of N-(1,3-benzodioxol-5-yl)-15-methyl-13,17-diphenyl-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-(1,3-benzodioxol-5-yl)-15-methyl-13,17-diphenyl-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 524.58 g/mol, XLogP of 6.70, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-15-methyl-13,17-diphenyl-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 3788039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).