(17R)-N-(1,3-benzodioxol-5-yl)-17-(4-chlorophenyl)-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

C32H23ClN6O2 — CID 98310225

IUPAC(17R)-N-(1,3-benzodioxol-5-yl)-17-(4-chlorophenyl)-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)c2c1[C@@H](c1ccc(Cl)cc1)N1C(=N2)C(Nc2ccc3c(c2)OCO3)=Nc2ccccc21
InChIInChI=1S/C32H23ClN6O2/c1-19-28-29(20-11-13-21(33)14-12-20)38-25-10-6-5-9-24(25)35-30(34-22-15-16-26-27(17-22)41-18-40-26)32(38)36-31(28)39(37-19)23-7-3-2-4-8-23/h2-17,29H,18H2,1H3,(H,34,35)/t29-/m1/s1
InChIKeyARUQDPUWSNRZAX-GDLZYMKVSA-N
MW559.03 g/mol
LogP7.36
Rot. Bonds3

About (17R)-N-(1,3-benzodioxol-5-yl)-17-(4-chlorophenyl)-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

(17R)-N-(1,3-benzodioxol-5-yl)-17-(4-chlorophenyl)-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 98310225) has the molecular formula C32H23ClN6O2 and a molecular weight of 559.03 g/mol. Its IUPAC name is (17R)-N-(1,3-benzodioxol-5-yl)-17-(4-chlorophenyl)-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 Name(17R)-N-(1,3-benzodioxol-5-yl)-17-(4-chlorophenyl)-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 CID98310225
Molecular FormulaC32H23ClN6O2
Molecular Weight559.03 g/mol
Exact Mass558.16
IUPAC Name(17R)-N-(1,3-benzodioxol-5-yl)-17-(4-chlorophenyl)-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)c2c1[C@@H](c1ccc(Cl)cc1)N1C(=N2)C(Nc2ccc3c(c2)OCO3)=Nc2ccccc21
InChIInChI=1S/C32H23ClN6O2/c1-19-28-29(20-11-13-21(33)14-12-20)38-25-10-6-5-9-24(25)35-30(34-22-15-16-26-27(17-22)41-18-40-26)32(38)36-31(28)39(37-19)23-7-3-2-4-8-23/h2-17,29H,18H2,1H3,(H,34,35)/t29-/m1/s1
InChIKeyARUQDPUWSNRZAX-GDLZYMKVSA-N
XLogP7.36
TPSA76.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.03
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (17R)-N-(1,3-benzodioxol-5-yl)-17-(4-chlorophenyl)-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 (17R)-N-(1,3-benzodioxol-5-yl)-17-(4-chlorophenyl)-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 (17R)-N-(1,3-benzodioxol-5-yl)-17-(4-chlorophenyl)-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 98310225) is (17R)-N-(1,3-benzodioxol-5-yl)-17-(4-chlorophenyl)-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 (17R)-N-(1,3-benzodioxol-5-yl)-17-(4-chlorophenyl)-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 (17R)-N-(1,3-benzodioxol-5-yl)-17-(4-chlorophenyl)-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)c2c1[C@@H](c1ccc(Cl)cc1)N1C(=N2)C(Nc2ccc3c(c2)OCO3)=Nc2ccccc21.
What is the InChIKey of (17R)-N-(1,3-benzodioxol-5-yl)-17-(4-chlorophenyl)-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 ARUQDPUWSNRZAX-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H23ClN6O2/c1-19-28-29(20-11-13-21(33)14-12-20)38-25-10-6-5-9-24(25)35-30(34-22-15-16-26-27(17-22)41-18-40-26)32(38)36-31(28)39(37-19)23-7-3-2-4-8-23/h2-17,29H,18H2,1H3,(H,34,35)/t29-/m1/s1.
What are the key properties of (17R)-N-(1,3-benzodioxol-5-yl)-17-(4-chlorophenyl)-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?
(17R)-N-(1,3-benzodioxol-5-yl)-17-(4-chlorophenyl)-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 559.03 g/mol, XLogP of 7.36, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-N-(1,3-benzodioxol-5-yl)-17-(4-chlorophenyl)-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 98310225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).