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

C43H43BrN10O12 — CID 6639295

IUPAC(1S,10R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-4,13-bis[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCOc1cc2nc(CCn3c(=O)n4n(c3=O)[C@@H]3Cn5c(=O)n(CCc6nc7cc(OC)c(OC)cc7n(C)c6=O)c(=O)n5[C@@H](c5cc(Br)cc(OC)c5O)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C43H43BrN10O12/c1-47-28-18-33(64-5)31(62-3)16-26(28)45-24(38(47)56)9-11-49-40(58)51-13-8-22-30(53(51)42(49)60)20-52-41(59)50(43(61)54(52)36(22)23-14-21(44)15-35(66-7)37(23)55)12-10-25-39(57)48(2)29-19-34(65-6)32(63-4)17-27(29)46-25/h8,14-19,30,36,55H,9-13,20H2,1-7H3/t30-,36-/m1/s1
InChIKeyPPWPTBPFXMTCHI-JRYPVQGPSA-N
MW971.78 g/mol
LogP1.21
Rot. Bonds12

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

(1S,10R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-4,13-bis[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6639295) has the molecular formula C43H43BrN10O12 and a molecular weight of 971.78 g/mol. Its IUPAC name is (1S,10R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-4,13-bis[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

Compound Name(1S,10R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-4,13-bis[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID6639295
Molecular FormulaC43H43BrN10O12
Molecular Weight971.78 g/mol
Exact Mass970.22
IUPAC Name(1S,10R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-4,13-bis[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCOc1cc2nc(CCn3c(=O)n4n(c3=O)[C@@H]3Cn5c(=O)n(CCc6nc7cc(OC)c(OC)cc7n(C)c6=O)c(=O)n5[C@@H](c5cc(Br)cc(OC)c5O)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C43H43BrN10O12/c1-47-28-18-33(64-5)31(62-3)16-26(28)45-24(38(47)56)9-11-49-40(58)51-13-8-22-30(53(51)42(49)60)20-52-41(59)50(43(61)54(52)36(22)23-14-21(44)15-35(66-7)37(23)55)12-10-25-39(57)48(2)29-19-34(65-6)32(63-4)17-27(29)46-25/h8,14-19,30,36,55H,9-13,20H2,1-7H3/t30-,36-/m1/s1
InChIKeyPPWPTBPFXMTCHI-JRYPVQGPSA-N
XLogP1.21
TPSA234.02 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.78
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,10R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-4,13-bis[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-4,13-bis[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The IUPAC name of (1S,10R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-4,13-bis[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6639295) is (1S,10R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-4,13-bis[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.
What is the SMILES notation for (1S,10R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-4,13-bis[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The canonical SMILES for (1S,10R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-4,13-bis[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is COc1cc2nc(CCn3c(=O)n4n(c3=O)[C@@H]3Cn5c(=O)n(CCc6nc7cc(OC)c(OC)cc7n(C)c6=O)c(=O)n5[C@@H](c5cc(Br)cc(OC)c5O)C3=CC4)c(=O)n(C)c2cc1OC.
What is the InChIKey of (1S,10R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-4,13-bis[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is PPWPTBPFXMTCHI-JRYPVQGPSA-N. The full InChI is InChI=1S/C43H43BrN10O12/c1-47-28-18-33(64-5)31(62-3)16-26(28)45-24(38(47)56)9-11-49-40(58)51-13-8-22-30(53(51)42(49)60)20-52-41(59)50(43(61)54(52)36(22)23-14-21(44)15-35(66-7)37(23)55)12-10-25-39(57)48(2)29-19-34(65-6)32(63-4)17-27(29)46-25/h8,14-19,30,36,55H,9-13,20H2,1-7H3/t30-,36-/m1/s1.
What are the key properties of (1S,10R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-4,13-bis[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
(1S,10R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-4,13-bis[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 971.78 g/mol, XLogP of 1.21, 12 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-4,13-bis[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 6639295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).