(2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

C35H32IN5O10 — CID 6641623

IUPAC(2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
SMILESCOc1cc2nc(CCn3c(=O)n4n(c3=O)[C@@H]3CC5=C(C(=O)C(I)=CC5=O)[C@@H](c5cc(OC)c(O)c(OC)c5)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C35H32IN5O10/c1-38-23-15-26(49-3)25(48-2)14-21(23)37-20(33(38)45)7-8-39-34(46)40-9-6-17-22(41(40)35(39)47)12-18-24(42)13-19(36)31(43)30(18)29(17)16-10-27(50-4)32(44)28(11-16)51-5/h6,10-11,13-15,22,29,44H,7-9,12H2,1-5H3/t22-,29+/m1/s1
InChIKeyAAMPREDMLGESIO-MNNSJKJDSA-N
MW809.57 g/mol
LogP2.48
Rot. Bonds8

About (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

(2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (PubChem CID 6641623) has the molecular formula C35H32IN5O10 and a molecular weight of 809.57 g/mol. Its IUPAC name is (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.

Molecular Properties

Compound Name(2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
PubChem CID6641623
Molecular FormulaC35H32IN5O10
Molecular Weight809.57 g/mol
Exact Mass809.12
IUPAC Name(2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
SMILESCOc1cc2nc(CCn3c(=O)n4n(c3=O)[C@@H]3CC5=C(C(=O)C(I)=CC5=O)[C@@H](c5cc(OC)c(O)c(OC)c5)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C35H32IN5O10/c1-38-23-15-26(49-3)25(48-2)14-21(23)37-20(33(38)45)7-8-39-34(46)40-9-6-17-22(41(40)35(39)47)12-18-24(42)13-19(36)31(43)30(18)29(17)16-10-27(50-4)32(44)28(11-16)51-5/h6,10-11,13-15,22,29,44H,7-9,12H2,1-5H3/t22-,29+/m1/s1
InChIKeyAAMPREDMLGESIO-MNNSJKJDSA-N
XLogP2.48
TPSA175.11 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.57
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
The IUPAC name of (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (CID 6641623) is (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.
What is the SMILES notation for (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
The canonical SMILES for (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is COc1cc2nc(CCn3c(=O)n4n(c3=O)[C@@H]3CC5=C(C(=O)C(I)=CC5=O)[C@@H](c5cc(OC)c(O)c(OC)c5)C3=CC4)c(=O)n(C)c2cc1OC.
What is the InChIKey of (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
The InChIKey is AAMPREDMLGESIO-MNNSJKJDSA-N. The full InChI is InChI=1S/C35H32IN5O10/c1-38-23-15-26(49-3)25(48-2)14-21(23)37-20(33(38)45)7-8-39-34(46)40-9-6-17-22(41(40)35(39)47)12-18-24(42)13-19(36)31(43)30(18)29(17)16-10-27(50-4)32(44)28(11-16)51-5/h6,10-11,13-15,22,29,44H,7-9,12H2,1-5H3/t22-,29+/m1/s1.
What are the key properties of (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
(2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone has a molecular weight of 809.57 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is sourced from PubChem (CID 6641623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).