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

C38H37N5O10 — CID 6641884

IUPAC(2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-methyl-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=C(C)C5=O)[C@@H](C=Cc5cc(OC)c(O)c(OC)c5)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C38H37N5O10/c1-19-13-28(44)33-22(8-7-20-14-31(52-5)35(46)32(15-20)53-6)21-9-12-42-37(48)41(38(49)43(42)26(21)16-23(33)34(19)45)11-10-24-36(47)40(2)27-18-30(51-4)29(50-3)17-25(27)39-24/h7-9,13-15,17-18,22,26,46H,10-12,16H2,1-6H3/t22-,26+/m0/s1
InChIKeyPZPZMZFHXBEBJY-BKMJKUGQSA-N
MW723.74 g/mol
LogP2.65
Rot. Bonds9

About (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-methyl-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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-methyl-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 6641884) has the molecular formula C38H37N5O10 and a molecular weight of 723.74 g/mol. Its IUPAC name is (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-methyl-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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
PubChem CID6641884
Molecular FormulaC38H37N5O10
Molecular Weight723.74 g/mol
Exact Mass723.25
IUPAC Name(2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-methyl-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=C(C)C5=O)[C@@H](C=Cc5cc(OC)c(O)c(OC)c5)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C38H37N5O10/c1-19-13-28(44)33-22(8-7-20-14-31(52-5)35(46)32(15-20)53-6)21-9-12-42-37(48)41(38(49)43(42)26(21)16-23(33)34(19)45)11-10-24-36(47)40(2)27-18-30(51-4)29(50-3)17-25(27)39-24/h7-9,13-15,17-18,22,26,46H,10-12,16H2,1-6H3/t22-,26+/m0/s1
InChIKeyPZPZMZFHXBEBJY-BKMJKUGQSA-N
XLogP2.65
TPSA175.11 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.74
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-methyl-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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (CID 6641884) is (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-methyl-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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-methyl-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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-methyl-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=C(C)C5=O)[C@@H](C=Cc5cc(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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-methyl-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 PZPZMZFHXBEBJY-BKMJKUGQSA-N. The full InChI is InChI=1S/C38H37N5O10/c1-19-13-28(44)33-22(8-7-20-14-31(52-5)35(46)32(15-20)53-6)21-9-12-42-37(48)41(38(49)43(42)26(21)16-23(33)34(19)45)11-10-24-36(47)40(2)27-18-30(51-4)29(50-3)17-25(27)39-24/h7-9,13-15,17-18,22,26,46H,10-12,16H2,1-6H3/t22-,26+/m0/s1.
What are the key properties of (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-methyl-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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-methyl-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 723.74 g/mol, XLogP of 2.65, 9 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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-methyl-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 6641884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).