N-(1,3-benzodioxol-5-yl)-17-(3,4-dichlorophenyl)-15-methyl-13-phenyl-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

C32H22Cl2N6O2 — CID 3640931

IUPACN-(1,3-benzodioxol-5-yl)-17-(3,4-dichlorophenyl)-15-methyl-13-phenyl-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(c1ccc(Cl)c(Cl)c1)N1C(=N2)C(Nc2ccc3c(c2)OCO3)=Nc2ccccc21
InChIInChI=1S/C32H22Cl2N6O2/c1-18-28-29(19-11-13-22(33)23(34)15-19)39-25-10-6-5-9-24(25)36-30(35-20-12-14-26-27(16-20)42-17-41-26)32(39)37-31(28)40(38-18)21-7-3-2-4-8-21/h2-16,29H,17H2,1H3,(H,35,36)
InChIKeyPNDYMOFTERLTQC-UHFFFAOYSA-N
MW593.47 g/mol
LogP8.01
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-17-(3,4-dichlorophenyl)-15-methyl-13-phenyl-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)-17-(3,4-dichlorophenyl)-15-methyl-13-phenyl-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 3640931) has the molecular formula C32H22Cl2N6O2 and a molecular weight of 593.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-17-(3,4-dichlorophenyl)-15-methyl-13-phenyl-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)-17-(3,4-dichlorophenyl)-15-methyl-13-phenyl-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 CID3640931
Molecular FormulaC32H22Cl2N6O2
Molecular Weight593.47 g/mol
Exact Mass592.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-17-(3,4-dichlorophenyl)-15-methyl-13-phenyl-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(c1ccc(Cl)c(Cl)c1)N1C(=N2)C(Nc2ccc3c(c2)OCO3)=Nc2ccccc21
InChIInChI=1S/C32H22Cl2N6O2/c1-18-28-29(19-11-13-22(33)23(34)15-19)39-25-10-6-5-9-24(25)36-30(35-20-12-14-26-27(16-20)42-17-41-26)32(39)37-31(28)40(38-18)21-7-3-2-4-8-21/h2-16,29H,17H2,1H3,(H,35,36)
InChIKeyPNDYMOFTERLTQC-UHFFFAOYSA-N
XLogP8.01
TPSA76.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.47
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-yl)-17-(3,4-dichlorophenyl)-15-methyl-13-phenyl-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)-17-(3,4-dichlorophenyl)-15-methyl-13-phenyl-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)-17-(3,4-dichlorophenyl)-15-methyl-13-phenyl-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 3640931) is N-(1,3-benzodioxol-5-yl)-17-(3,4-dichlorophenyl)-15-methyl-13-phenyl-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)-17-(3,4-dichlorophenyl)-15-methyl-13-phenyl-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)-17-(3,4-dichlorophenyl)-15-methyl-13-phenyl-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(c1ccc(Cl)c(Cl)c1)N1C(=N2)C(Nc2ccc3c(c2)OCO3)=Nc2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-17-(3,4-dichlorophenyl)-15-methyl-13-phenyl-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 PNDYMOFTERLTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Cl2N6O2/c1-18-28-29(19-11-13-22(33)23(34)15-19)39-25-10-6-5-9-24(25)36-30(35-20-12-14-26-27(16-20)42-17-41-26)32(39)37-31(28)40(38-18)21-7-3-2-4-8-21/h2-16,29H,17H2,1H3,(H,35,36).
What are the key properties of N-(1,3-benzodioxol-5-yl)-17-(3,4-dichlorophenyl)-15-methyl-13-phenyl-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)-17-(3,4-dichlorophenyl)-15-methyl-13-phenyl-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 593.47 g/mol, XLogP of 8.01, 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)-17-(3,4-dichlorophenyl)-15-methyl-13-phenyl-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 3640931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).