(7R)-N-(3-chloro-2-methylphenyl)-7-(4-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C29H29ClN4O2S — CID 98317695

About (7R)-N-(3-chloro-2-methylphenyl)-7-(4-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7R)-N-(3-chloro-2-methylphenyl)-7-(4-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 98317695) has the molecular formula C29H29ClN4O2S and a molecular weight of 533.10 g/mol. Its IUPAC name is (7R)-N-(3-chloro-2-methylphenyl)-7-(4-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: (7R)-N-(3-chloro-2-methylphenyl)-7-(4-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 98317695
• Molecular Formula: C29H29ClN4O2S
• Molecular Weight: 533.10 g/mol
• Exact Mass: 532.17
• IUPAC Name: (7R)-N-(3-chloro-2-methylphenyl)-7-(4-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: COc1ccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2cccc(Cl)c2C)CCN(C)C4)cc1
• InChI: InChI=1S/C29H29ClN4O2S/c1-18-23(30)6-4-7-24(18)31-29(35)34-16-22-21-13-15-32(2)17-26(21)37-28(22)33-14-5-8-25(33)27(34)19-9-11-20(36-3)12-10-19/h4-12,14,27H,13,15-17H2,1-3H3,(H,31,35)/t27-/m1/s1
• InChIKey: VWQLIDWWRMALJE-HHHXNRCGSA-N
• XLogP: 6.63
• TPSA: 49.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.10
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(3-chloro-2-methylphenyl)-7-(4-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The IUPAC name of (7R)-N-(3-chloro-2-methylphenyl)-7-(4-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 98317695) is (7R)-N-(3-chloro-2-methylphenyl)-7-(4-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[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-chloro-2-methylphenyl)-7-(4-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The canonical SMILES for (7R)-N-(3-chloro-2-methylphenyl)-7-(4-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is COc1ccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2cccc(Cl)c2C)CCN(C)C4)cc1.

What is the InChIKey of (7R)-N-(3-chloro-2-methylphenyl)-7-(4-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The InChIKey is VWQLIDWWRMALJE-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H29ClN4O2S/c1-18-23(30)6-4-7-24(18)31-29(35)34-16-22-21-13-15-32(2)17-26(21)37-28(22)33-14-5-8-25(33)27(34)19-9-11-20(36-3)12-10-19/h4-12,14,27H,13,15-17H2,1-3H3,(H,31,35)/t27-/m1/s1.

What are the key properties of (7R)-N-(3-chloro-2-methylphenyl)-7-(4-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

(7R)-N-(3-chloro-2-methylphenyl)-7-(4-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 533.10 g/mol, XLogP of 6.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-(3-chloro-2-methylphenyl)-7-(4-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 98317695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).