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

C29H29ClN4OS — CID 92873220

About (7R)-N-(2-chlorophenyl)-7-[4-(dimethylamino)phenyl]-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-chlorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92873220) has the molecular formula C29H29ClN4OS and a molecular weight of 517.10 g/mol. Its IUPAC name is (7R)-N-(2-chlorophenyl)-7-[4-(dimethylamino)phenyl]-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-chlorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 92873220
• Molecular Formula: C29H29ClN4OS
• Molecular Weight: 517.10 g/mol
• Exact Mass: 516.18
• IUPAC Name: (7R)-N-(2-chlorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: CN(C)c1ccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccccc2Cl)CCCC4)cc1
• InChI: InChI=1S/C29H29ClN4OS/c1-32(2)20-15-13-19(14-16-20)27-25-11-7-17-33(25)28-22(21-8-3-6-12-26(21)36-28)18-34(27)29(35)31-24-10-5-4-9-23(24)30/h4-5,7,9-11,13-17,27H,3,6,8,12,18H2,1-2H3,(H,31,35)/t27-/m1/s1
• InChIKey: CEMTZRIDMKAMJC-HHHXNRCGSA-N
• XLogP: 7.27
• TPSA: 40.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.10
LogP ≤ 5	7.27
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)-N-(2-chlorophenyl)-7-[4-(dimethylamino)phenyl]-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-chlorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92873220) is (7R)-N-(2-chlorophenyl)-7-[4-(dimethylamino)phenyl]-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-chlorophenyl)-7-[4-(dimethylamino)phenyl]-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-chlorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CN(C)c1ccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccccc2Cl)CCCC4)cc1.

What is the InChIKey of (7R)-N-(2-chlorophenyl)-7-[4-(dimethylamino)phenyl]-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 CEMTZRIDMKAMJC-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H29ClN4OS/c1-32(2)20-15-13-19(14-16-20)27-25-11-7-17-33(25)28-22(21-8-3-6-12-26(21)36-28)18-34(27)29(35)31-24-10-5-4-9-23(24)30/h4-5,7,9-11,13-17,27H,3,6,8,12,18H2,1-2H3,(H,31,35)/t27-/m1/s1.

What are the key properties of (7R)-N-(2-chlorophenyl)-7-[4-(dimethylamino)phenyl]-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-chlorophenyl)-7-[4-(dimethylamino)phenyl]-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 517.10 g/mol, XLogP of 7.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-(2-chlorophenyl)-7-[4-(dimethylamino)phenyl]-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 92873220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).