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

C31H34N4OS — CID 92873232

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

(7R)-7-[4-(dimethylamino)phenyl]-N-(3,4-dimethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92873232) has the molecular formula C31H34N4OS and a molecular weight of 510.71 g/mol. Its IUPAC name is (7R)-7-[4-(dimethylamino)phenyl]-N-(3,4-dimethylphenyl)-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)-7-[4-(dimethylamino)phenyl]-N-(3,4-dimethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 92873232
• Molecular Formula: C31H34N4OS
• Molecular Weight: 510.71 g/mol
• Exact Mass: 510.25
• IUPAC Name: (7R)-7-[4-(dimethylamino)phenyl]-N-(3,4-dimethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: Cc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@H]2c2ccc(N(C)C)cc2)cc1C
• InChI: InChI=1S/C31H34N4OS/c1-20-11-14-23(18-21(20)2)32-31(36)35-19-26-25-8-5-6-10-28(25)37-30(26)34-17-7-9-27(34)29(35)22-12-15-24(16-13-22)33(3)4/h7,9,11-18,29H,5-6,8,10,19H2,1-4H3,(H,32,36)/t29-/m1/s1
• InChIKey: IQYMMDOCKASFAC-GDLZYMKVSA-N
• XLogP: 7.24
• TPSA: 40.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.71
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[4-(dimethylamino)phenyl]-N-(3,4-dimethylphenyl)-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)-7-[4-(dimethylamino)phenyl]-N-(3,4-dimethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92873232) is (7R)-7-[4-(dimethylamino)phenyl]-N-(3,4-dimethylphenyl)-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)-7-[4-(dimethylamino)phenyl]-N-(3,4-dimethylphenyl)-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)-7-[4-(dimethylamino)phenyl]-N-(3,4-dimethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is Cc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@H]2c2ccc(N(C)C)cc2)cc1C.

What is the InChIKey of (7R)-7-[4-(dimethylamino)phenyl]-N-(3,4-dimethylphenyl)-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 IQYMMDOCKASFAC-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H34N4OS/c1-20-11-14-23(18-21(20)2)32-31(36)35-19-26-25-8-5-6-10-28(25)37-30(26)34-17-7-9-27(34)29(35)22-12-15-24(16-13-22)33(3)4/h7,9,11-18,29H,5-6,8,10,19H2,1-4H3,(H,32,36)/t29-/m1/s1.

What are the key properties of (7R)-7-[4-(dimethylamino)phenyl]-N-(3,4-dimethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

(7R)-7-[4-(dimethylamino)phenyl]-N-(3,4-dimethylphenyl)-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 510.71 g/mol, XLogP of 7.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[4-(dimethylamino)phenyl]-N-(3,4-dimethylphenyl)-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 92873232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).