ethyl 4-[[17-(3-methoxyphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]benzoate

C35H30N6O3 — CID 4977766

IUPACethyl 4-[[17-(3-methoxyphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2cccc(OC)c2)cc1
InChIInChI=1S/C35H30N6O3/c1-4-44-35(42)23-17-19-25(20-18-23)36-32-34-38-33-30(22(2)39-41(33)26-12-6-5-7-13-26)31(24-11-10-14-27(21-24)43-3)40(34)29-16-9-8-15-28(29)37-32/h5-21,31H,4H2,1-3H3,(H,36,37)
InChIKeyDOVISXGRAFKEQO-UHFFFAOYSA-N
MW582.66 g/mol
LogP7.16
Rot. Bonds6

About ethyl 4-[[17-(3-methoxyphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]benzoate

ethyl 4-[[17-(3-methoxyphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]benzoate (PubChem CID 4977766) has the molecular formula C35H30N6O3 and a molecular weight of 582.66 g/mol. Its IUPAC name is ethyl 4-[[17-(3-methoxyphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[17-(3-methoxyphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]benzoate
PubChem CID4977766
Molecular FormulaC35H30N6O3
Molecular Weight582.66 g/mol
Exact Mass582.24
IUPAC Nameethyl 4-[[17-(3-methoxyphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2cccc(OC)c2)cc1
InChIInChI=1S/C35H30N6O3/c1-4-44-35(42)23-17-19-25(20-18-23)36-32-34-38-33-30(22(2)39-41(33)26-12-6-5-7-13-26)31(24-11-10-14-27(21-24)43-3)40(34)29-16-9-8-15-28(29)37-32/h5-21,31H,4H2,1-3H3,(H,36,37)
InChIKeyDOVISXGRAFKEQO-UHFFFAOYSA-N
XLogP7.16
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[17-(3-methoxyphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[(17S)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]benzoate
CID 99665983
N-(3-methoxyphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 5183560
methyl 4-[9-(4-bromoanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate
CID 4235934
methyl 4-[9-(3-chloro-4-methoxyanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate
CID 5135476
methyl 4-[(17R)-9-(3-chloro-4-fluoroanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate
CID 2066986
15-methyl-N,13,17-triphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 3803298
(17S)-N-(4-ethoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 98312742
(17S)-N-(4-butoxyphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 98310850
N-[4-[[15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]phenyl]acetamide
CID 4655919
N-(2,4-dimethoxyphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 3739732
(17S)-N-(3,4-dimethylphenyl)-17-(4-ethoxyphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 2068902
17-(3-bromophenyl)-N-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 4290426

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[17-(3-methoxyphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[17-(3-methoxyphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]benzoate (CID 4977766) is ethyl 4-[[17-(3-methoxyphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[17-(3-methoxyphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[17-(3-methoxyphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]benzoate is CCOC(=O)c1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2cccc(OC)c2)cc1.
What is the InChIKey of ethyl 4-[[17-(3-methoxyphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]benzoate?
The InChIKey is DOVISXGRAFKEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N6O3/c1-4-44-35(42)23-17-19-25(20-18-23)36-32-34-38-33-30(22(2)39-41(33)26-12-6-5-7-13-26)31(24-11-10-14-27(21-24)43-3)40(34)29-16-9-8-15-28(29)37-32/h5-21,31H,4H2,1-3H3,(H,36,37).
What are the key properties of ethyl 4-[[17-(3-methoxyphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]benzoate?
ethyl 4-[[17-(3-methoxyphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]benzoate has a molecular weight of 582.66 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[17-(3-methoxyphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]benzoate is sourced from PubChem (CID 4977766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).