(7R)-N-(2,5-dimethoxyphenyl)-7-(4-ethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C31H33N3O3S — CID 92749672

IUPAC(7R)-N-(2,5-dimethoxyphenyl)-7-(4-ethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCCc1ccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2cc(OC)ccc2OC)CCCC4)cc1
InChIInChI=1S/C31H33N3O3S/c1-4-20-11-13-21(14-12-20)29-26-9-7-17-33(26)30-24(23-8-5-6-10-28(23)38-30)19-34(29)31(35)32-25-18-22(36-2)15-16-27(25)37-3/h7,9,11-18,29H,4-6,8,10,19H2,1-3H3,(H,32,35)/t29-/m1/s1
InChIKeyZPNDGZNCZNKTRF-GDLZYMKVSA-N
MW527.69 g/mol
LogP7.13
Rot. Bonds5

About (7R)-N-(2,5-dimethoxyphenyl)-7-(4-ethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7R)-N-(2,5-dimethoxyphenyl)-7-(4-ethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92749672) has the molecular formula C31H33N3O3S and a molecular weight of 527.69 g/mol. Its IUPAC name is (7R)-N-(2,5-dimethoxyphenyl)-7-(4-ethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound Name(7R)-N-(2,5-dimethoxyphenyl)-7-(4-ethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID92749672
Molecular FormulaC31H33N3O3S
Molecular Weight527.69 g/mol
Exact Mass527.22
IUPAC Name(7R)-N-(2,5-dimethoxyphenyl)-7-(4-ethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCCc1ccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2cc(OC)ccc2OC)CCCC4)cc1
InChIInChI=1S/C31H33N3O3S/c1-4-20-11-13-21(14-12-20)29-26-9-7-17-33(26)30-24(23-8-5-6-10-28(23)38-30)19-34(29)31(35)32-25-18-22(36-2)15-16-27(25)37-3/h7,9,11-18,29H,4-6,8,10,19H2,1-3H3,(H,32,35)/t29-/m1/s1
InChIKeyZPNDGZNCZNKTRF-GDLZYMKVSA-N
XLogP7.13
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.69
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7R)-N-(2,5-dimethoxyphenyl)-7-(4-ethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,5-dimethoxyphenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 50792487
N-(2,4-dimethoxyphenyl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340299
(7S)-N-(2,5-dimethoxyphenyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749816
(7R)-7-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724602
(7S)-N-(2,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 98220532
(7R)-N-(5-chloro-2-methoxyphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 98220884
N-(2,4-dimethoxyphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948053
N-(3,4-dimethoxyphenyl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340286
(7S)-N-(2-methoxyphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724681
(7R)-7-(4-fluorophenyl)-N-(2-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92716458
N-(2,4-dimethoxyphenyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 50792390
(7S)-N-(2-ethylphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724851

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(2,5-dimethoxyphenyl)-7-(4-ethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The IUPAC name of (7R)-N-(2,5-dimethoxyphenyl)-7-(4-ethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92749672) is (7R)-N-(2,5-dimethoxyphenyl)-7-(4-ethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.
What is the SMILES notation for (7R)-N-(2,5-dimethoxyphenyl)-7-(4-ethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The canonical SMILES for (7R)-N-(2,5-dimethoxyphenyl)-7-(4-ethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CCc1ccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2cc(OC)ccc2OC)CCCC4)cc1.
What is the InChIKey of (7R)-N-(2,5-dimethoxyphenyl)-7-(4-ethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The InChIKey is ZPNDGZNCZNKTRF-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H33N3O3S/c1-4-20-11-13-21(14-12-20)29-26-9-7-17-33(26)30-24(23-8-5-6-10-28(23)38-30)19-34(29)31(35)32-25-18-22(36-2)15-16-27(25)37-3/h7,9,11-18,29H,4-6,8,10,19H2,1-3H3,(H,32,35)/t29-/m1/s1.
What are the key properties of (7R)-N-(2,5-dimethoxyphenyl)-7-(4-ethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
(7R)-N-(2,5-dimethoxyphenyl)-7-(4-ethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 527.69 g/mol, XLogP of 7.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-(2,5-dimethoxyphenyl)-7-(4-ethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 92749672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).