(1R,10S,11S,15R)-10-(2-chloro-4-hydroxyphenyl)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C44H38Cl3N7O9 — CID 6640405

About (1R,10S,11S,15R)-10-(2-chloro-4-hydroxyphenyl)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1R,10S,11S,15R)-10-(2-chloro-4-hydroxyphenyl)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6640405) has the molecular formula C44H38Cl3N7O9 and a molecular weight of 915.19 g/mol. Its IUPAC name is (1R,10S,11S,15R)-10-(2-chloro-4-hydroxyphenyl)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

• Compound Name: (1R,10S,11S,15R)-10-(2-chloro-4-hydroxyphenyl)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 6640405
• Molecular Formula: C44H38Cl3N7O9
• Molecular Weight: 915.19 g/mol
• Exact Mass: 913.18
• IUPAC Name: (1R,10S,11S,15R)-10-(2-chloro-4-hydroxyphenyl)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• SMILES: COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CCn4c(=O)n(CCc5nc6cc(OC)c(OC)cc6n(C)c5=O)c(=O)n42)[C@@H]3c2ccc(O)cc2Cl)cc1
• InChI: InChI=1S/C44H38Cl3N7O9/c1-50-35-21-37(63-4)36(62-3)20-33(35)48-32(40(50)57)14-15-51-42(59)52-16-13-27-34(54(52)43(51)60)19-28-39(56)53(49-31-12-7-23(45)17-30(31)47)41(58)44(28,22-5-9-25(61-2)10-6-22)38(27)26-11-8-24(55)18-29(26)46/h5-13,17-18,20-21,28,34,38,49,55H,14-16,19H2,1-4H3/t28-,34+,38-,44+/m0/s1
• InChIKey: IGJXXRIJKQRGLP-FYJCVWFUSA-N
• XLogP: 5.61
• TPSA: 181.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.19
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S,15R)-10-(2-chloro-4-hydroxyphenyl)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The IUPAC name of (1R,10S,11S,15R)-10-(2-chloro-4-hydroxyphenyl)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6640405) is (1R,10S,11S,15R)-10-(2-chloro-4-hydroxyphenyl)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

What is the SMILES notation for (1R,10S,11S,15R)-10-(2-chloro-4-hydroxyphenyl)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The canonical SMILES for (1R,10S,11S,15R)-10-(2-chloro-4-hydroxyphenyl)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CCn4c(=O)n(CCc5nc6cc(OC)c(OC)cc6n(C)c5=O)c(=O)n42)[C@@H]3c2ccc(O)cc2Cl)cc1.

What is the InChIKey of (1R,10S,11S,15R)-10-(2-chloro-4-hydroxyphenyl)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The InChIKey is IGJXXRIJKQRGLP-FYJCVWFUSA-N. The full InChI is InChI=1S/C44H38Cl3N7O9/c1-50-35-21-37(63-4)36(62-3)20-33(35)48-32(40(50)57)14-15-51-42(59)52-16-13-27-34(54(52)43(51)60)19-28-39(56)53(49-31-12-7-23(45)17-30(31)47)41(58)44(28,22-5-9-25(61-2)10-6-22)38(27)26-11-8-24(55)18-29(26)46/h5-13,17-18,20-21,28,34,38,49,55H,14-16,19H2,1-4H3/t28-,34+,38-,44+/m0/s1.

What are the key properties of (1R,10S,11S,15R)-10-(2-chloro-4-hydroxyphenyl)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

(1R,10S,11S,15R)-10-(2-chloro-4-hydroxyphenyl)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 915.19 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,11S,15R)-10-(2-chloro-4-hydroxyphenyl)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 6640405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).