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

C37H39N5O10 — CID 6641083

IUPAC(2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESCOc1cc(O)c([C@H]2C3=CCn4c(=O)n(CCc5nc6cc(OC)c(OC)cc6n(C)c5=O)c(=O)n4[C@@H]3C[C@H]3C(=O)C(C)=CC(=O)[C@@]23C)c(OC)c1
InChIInChI=1S/C37H39N5O10/c1-18-12-30(44)37(2)21(33(18)45)15-24-20(32(37)31-26(43)13-19(49-4)14-29(31)52-7)8-11-41-35(47)40(36(48)42(24)41)10-9-22-34(46)39(3)25-17-28(51-6)27(50-5)16-23(25)38-22/h8,12-14,16-17,21,24,32,43H,9-11,15H2,1-7H3/t21-,24+,32+,37-/m0/s1
InChIKeyDASYZJOHICMMKL-XOEKPQTLSA-N
MW713.74 g/mol
LogP2.43
Rot. Bonds8

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

(2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6641083) has the molecular formula C37H39N5O10 and a molecular weight of 713.74 g/mol. Its IUPAC name is (2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

Compound Name(2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
PubChem CID6641083
Molecular FormulaC37H39N5O10
Molecular Weight713.74 g/mol
Exact Mass713.27
IUPAC Name(2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESCOc1cc(O)c([C@H]2C3=CCn4c(=O)n(CCc5nc6cc(OC)c(OC)cc6n(C)c5=O)c(=O)n4[C@@H]3C[C@H]3C(=O)C(C)=CC(=O)[C@@]23C)c(OC)c1
InChIInChI=1S/C37H39N5O10/c1-18-12-30(44)37(2)21(33(18)45)15-24-20(32(37)31-26(43)13-19(49-4)14-29(31)52-7)8-11-41-35(47)40(36(48)42(24)41)10-9-22-34(46)39(3)25-17-28(51-6)27(50-5)16-23(25)38-22/h8,12-14,16-17,21,24,32,43H,9-11,15H2,1-7H3/t21-,24+,32+,37-/m0/s1
InChIKeyDASYZJOHICMMKL-XOEKPQTLSA-N
XLogP2.43
TPSA175.11 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.74
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The IUPAC name of (2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6641083) is (2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.
What is the SMILES notation for (2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The canonical SMILES for (2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is COc1cc(O)c([C@H]2C3=CCn4c(=O)n(CCc5nc6cc(OC)c(OC)cc6n(C)c5=O)c(=O)n4[C@@H]3C[C@H]3C(=O)C(C)=CC(=O)[C@@]23C)c(OC)c1.
What is the InChIKey of (2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The InChIKey is DASYZJOHICMMKL-XOEKPQTLSA-N. The full InChI is InChI=1S/C37H39N5O10/c1-18-12-30(44)37(2)21(33(18)45)15-24-20(32(37)31-26(43)13-19(49-4)14-29(31)52-7)8-11-41-35(47)40(36(48)42(24)41)10-9-22-34(46)39(3)25-17-28(51-6)27(50-5)16-23(25)38-22/h8,12-14,16-17,21,24,32,43H,9-11,15H2,1-7H3/t21-,24+,32+,37-/m0/s1.
What are the key properties of (2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
(2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 713.74 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 6641083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).