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

C25H27N3O7 — CID 6641141

IUPAC(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESCOc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)C(C)=CC(=O)[C@@]23C)cc(OC)c1O
InChIInChI=1S/C25H27N3O7/c1-12-8-19(29)25(2)15(21(12)30)11-16-14(6-7-27-23(32)26(3)24(33)28(16)27)20(25)13-9-17(34-4)22(31)18(10-13)35-5/h6,8-10,15-16,20,31H,7,11H2,1-5H3/t15-,16+,20-,25-/m0/s1
InChIKeyYVWGIHAPEMPWFS-RNMIHPJCSA-N
MW481.51 g/mol
LogP1.46
Rot. Bonds3

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

(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6641141) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is (2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6,13-trimethyl-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(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
PubChem CID6641141
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESCOc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)C(C)=CC(=O)[C@@]23C)cc(OC)c1O
InChIInChI=1S/C25H27N3O7/c1-12-8-19(29)25(2)15(21(12)30)11-16-14(6-7-27-23(32)26(3)24(33)28(16)27)20(25)13-9-17(34-4)22(31)18(10-13)35-5/h6,8-10,15-16,20,31H,7,11H2,1-5H3/t15-,16+,20-,25-/m0/s1
InChIKeyYVWGIHAPEMPWFS-RNMIHPJCSA-N
XLogP1.46
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6,13-trimethyl-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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Related Compounds

(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641261
(2S,3S,8R,10R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641267
(2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641264
(2S,3S,8R,10R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,6-dimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641148
(1R,10S,11S,15R)-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,11-dimethyl-13-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640691
(2S,3S,8R,10R)-2-(2-chloro-4-hydroxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641123
(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640901
(2R,3S,8R,10R)-2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641105
(2R,3S,8R,10R)-2-(2-hydroxy-6-methoxyphenyl)-3,5,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640988
(2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641265
(2S,3S,8R,10R)-2-(3-ethoxy-4-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641255
(2S,3S,8R,10R)-2-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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 6641158

Frequently Asked Questions

What is the IUPAC name of (2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6,13-trimethyl-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 (2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6641141) is (2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6,13-trimethyl-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 (2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6,13-trimethyl-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 (2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is COc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)C(C)=CC(=O)[C@@]23C)cc(OC)c1O.
What is the InChIKey of (2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The InChIKey is YVWGIHAPEMPWFS-RNMIHPJCSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-12-8-19(29)25(2)15(21(12)30)11-16-14(6-7-27-23(32)26(3)24(33)28(16)27)20(25)13-9-17(34-4)22(31)18(10-13)35-5/h6,8-10,15-16,20,31H,7,11H2,1-5H3/t15-,16+,20-,25-/m0/s1.
What are the key properties of (2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6,13-trimethyl-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 481.51 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6,13-trimethyl-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 6641141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).