(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

C29H28ClN3O3S — CID 98220884

About (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

(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 (PubChem CID 98220884) has the molecular formula C29H28ClN3O3S and a molecular weight of 534.08 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 98220884
• Molecular Formula: C29H28ClN3O3S
• Molecular Weight: 534.08 g/mol
• Exact Mass: 533.15
• IUPAC Name: (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
• SMILES: COc1cccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2cc(Cl)ccc2OC)CCCC4)c1
• InChI: InChI=1S/C29H28ClN3O3S/c1-35-20-8-5-7-18(15-20)27-24-10-6-14-32(24)28-22(21-9-3-4-11-26(21)37-28)17-33(27)29(34)31-23-16-19(30)12-13-25(23)36-2/h5-8,10,12-16,27H,3-4,9,11,17H2,1-2H3,(H,31,34)/t27-/m1/s1
• InChIKey: NNUYBNVCSRHDDY-HHHXNRCGSA-N
• XLogP: 7.23
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.08
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2cc(Cl)ccc2OC)CCCC4)c1.

What is the InChIKey of (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?

The InChIKey is NNUYBNVCSRHDDY-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H28ClN3O3S/c1-35-20-8-5-7-18(15-20)27-24-10-6-14-32(24)28-22(21-9-3-4-11-26(21)37-28)17-33(27)29(34)31-23-16-19(30)12-13-25(23)36-2/h5-8,10,12-16,27H,3-4,9,11,17H2,1-2H3,(H,31,34)/t27-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 534.08 g/mol, XLogP of 7.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 98220884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).