(7R)-N-(3-methylphenyl)-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

C29H29N3OS — CID 92724704

About (7R)-N-(3-methylphenyl)-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

(7R)-N-(3-methylphenyl)-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 (PubChem CID 92724704) has the molecular formula C29H29N3OS and a molecular weight of 467.64 g/mol. Its IUPAC name is (7R)-N-(3-methylphenyl)-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.

Molecular Properties

• Compound Name: (7R)-N-(3-methylphenyl)-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
• PubChem CID: 92724704
• Molecular Formula: C29H29N3OS
• Molecular Weight: 467.64 g/mol
• Exact Mass: 467.20
• IUPAC Name: (7R)-N-(3-methylphenyl)-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
• SMILES: Cc1ccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2cccc(C)c2)CCCC4)cc1
• InChI: InChI=1S/C29H29N3OS/c1-19-12-14-21(15-13-19)27-25-10-6-16-31(25)28-24(23-9-3-4-11-26(23)34-28)18-32(27)29(33)30-22-8-5-7-20(2)17-22/h5-8,10,12-17,27H,3-4,9,11,18H2,1-2H3,(H,30,33)/t27-/m1/s1
• InChIKey: SRJKTCODXWOGED-HHHXNRCGSA-N
• XLogP: 7.17
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.64
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(3-methylphenyl)-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?

The IUPAC name of (7R)-N-(3-methylphenyl)-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 92724704) is (7R)-N-(3-methylphenyl)-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.

What is the SMILES notation for (7R)-N-(3-methylphenyl)-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?

The canonical SMILES for (7R)-N-(3-methylphenyl)-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 is Cc1ccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2cccc(C)c2)CCCC4)cc1.

What is the InChIKey of (7R)-N-(3-methylphenyl)-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?

The InChIKey is SRJKTCODXWOGED-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H29N3OS/c1-19-12-14-21(15-13-19)27-25-10-6-16-31(25)28-24(23-9-3-4-11-26(23)34-28)18-32(27)29(33)30-22-8-5-7-20(2)17-22/h5-8,10,12-17,27H,3-4,9,11,18H2,1-2H3,(H,30,33)/t27-/m1/s1.

What are the key properties of (7R)-N-(3-methylphenyl)-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?

(7R)-N-(3-methylphenyl)-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 has a molecular weight of 467.64 g/mol, XLogP of 7.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-(3-methylphenyl)-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 is sourced from PubChem (CID 92724704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).