(1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3-methoxyphenyl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C21H20Cl2N4O6 — CID 6639737

IUPAC(1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3-methoxyphenyl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCOc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@@]3(Cl)C(=O)N(C)C(=O)[C@@]23Cl)ccc1O
InChIInChI=1S/C21H20Cl2N4O6/c1-24-16(29)20(22)9-12-11(6-7-26-18(31)25(2)19(32)27(12)26)15(21(20,23)17(24)30)10-4-5-13(28)14(8-10)33-3/h4-6,8,12,15,28H,7,9H2,1-3H3/t12-,15+,20-,21+/m1/s1
InChIKeyYZHBYVTXAKTWQU-JVPLYVEPSA-N
MW495.32 g/mol
LogP0.69
Rot. Bonds2

About (1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3-methoxyphenyl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3-methoxyphenyl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6639737) has the molecular formula C21H20Cl2N4O6 and a molecular weight of 495.32 g/mol. Its IUPAC name is (1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3-methoxyphenyl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

Compound Name(1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3-methoxyphenyl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID6639737
Molecular FormulaC21H20Cl2N4O6
Molecular Weight495.32 g/mol
Exact Mass494.08
IUPAC Name(1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3-methoxyphenyl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCOc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@@]3(Cl)C(=O)N(C)C(=O)[C@@]23Cl)ccc1O
InChIInChI=1S/C21H20Cl2N4O6/c1-24-16(29)20(22)9-12-11(6-7-26-18(31)25(2)19(32)27(12)26)15(21(20,23)17(24)30)10-4-5-13(28)14(8-10)33-3/h4-6,8,12,15,28H,7,9H2,1-3H3/t12-,15+,20-,21+/m1/s1
InChIKeyYZHBYVTXAKTWQU-JVPLYVEPSA-N
XLogP0.69
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3-methoxyphenyl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone with MolForge

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Related Compounds

(1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639761
(1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxynaphthalen-1-yl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639821
(1R,10S,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639692
(1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxy-4,6-dimethoxyphenyl)-13-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639450
(1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-hydroxy-4-methoxyphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639583
11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-6-methoxyphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 5121743
(1R,10R,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-methoxyphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639439
(1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639643
(1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639628
13-(bromomethyl)-11,15-dichloro-10-(2-hydroxy-3-methylphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4116330
(2S,10R)-6-bromo-2-(4-hydroxy-3-methoxyphenyl)-13-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 6641753
(1R,10S,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639633

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3-methoxyphenyl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The IUPAC name of (1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3-methoxyphenyl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6639737) is (1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3-methoxyphenyl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.
What is the SMILES notation for (1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3-methoxyphenyl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The canonical SMILES for (1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3-methoxyphenyl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is COc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@@]3(Cl)C(=O)N(C)C(=O)[C@@]23Cl)ccc1O.
What is the InChIKey of (1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3-methoxyphenyl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is YZHBYVTXAKTWQU-JVPLYVEPSA-N. The full InChI is InChI=1S/C21H20Cl2N4O6/c1-24-16(29)20(22)9-12-11(6-7-26-18(31)25(2)19(32)27(12)26)15(21(20,23)17(24)30)10-4-5-13(28)14(8-10)33-3/h4-6,8,12,15,28H,7,9H2,1-3H3/t12-,15+,20-,21+/m1/s1.
What are the key properties of (1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3-methoxyphenyl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
(1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3-methoxyphenyl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 495.32 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3-methoxyphenyl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 6639737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).