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

C34H27ClN6O3 — CID 5135476

IUPACmethyl 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
SMILESCOC(=O)c1ccc(C2c3c(C)nn(-c4ccccc4)c3N=C3C(Nc4ccc(OC)c(Cl)c4)=Nc4ccccc4N32)cc1
InChIInChI=1S/C34H27ClN6O3/c1-20-29-30(21-13-15-22(16-14-21)34(42)44-3)40-27-12-8-7-11-26(27)37-31(36-23-17-18-28(43-2)25(35)19-23)33(40)38-32(29)41(39-20)24-9-5-4-6-10-24/h4-19,30H,1-3H3,(H,36,37)
InChIKeyGPSFHKHTFWRDRE-UHFFFAOYSA-N
MW603.08 g/mol
LogP7.42
Rot. Bonds5

About 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

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 (PubChem CID 5135476) has the molecular formula C34H27ClN6O3 and a molecular weight of 603.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID5135476
Molecular FormulaC34H27ClN6O3
Molecular Weight603.08 g/mol
Exact Mass602.18
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(C2c3c(C)nn(-c4ccccc4)c3N=C3C(Nc4ccc(OC)c(Cl)c4)=Nc4ccccc4N32)cc1
InChIInChI=1S/C34H27ClN6O3/c1-20-29-30(21-13-15-22(16-14-21)34(42)44-3)40-27-12-8-7-11-26(27)37-31(36-23-17-18-28(43-2)25(35)19-23)33(40)38-32(29)41(39-20)24-9-5-4-6-10-24/h4-19,30H,1-3H3,(H,36,37)
InChIKeyGPSFHKHTFWRDRE-UHFFFAOYSA-N
XLogP7.42
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.08
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
(17S)-N-(3-chloro-4-methoxyphenyl)-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 99665220
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
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
methyl 4-[(17S)-9-(3,4-dimethylanilino)-15-methyl-13-pyridin-2-yl-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 94484338
methyl 4-[15-methyl-9-(4-methylanilino)-13-pyridin-2-yl-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 4873088
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
(17R)-17-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)-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 2066258
(17S)-17-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)-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 2066259
N-[4-[[(17R)-17-(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-yl]amino]phenyl]acetamide
CID 2074991
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(C2c3c(C)nn(-c4ccccc4)c3N=C3C(Nc4ccc(OC)c(Cl)c4)=Nc4ccccc4N32)cc1.
What is the InChIKey of 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?
The InChIKey is GPSFHKHTFWRDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClN6O3/c1-20-29-30(21-13-15-22(16-14-21)34(42)44-3)40-27-12-8-7-11-26(27)37-31(36-23-17-18-28(43-2)25(35)19-23)33(40)38-32(29)41(39-20)24-9-5-4-6-10-24/h4-19,30H,1-3H3,(H,36,37).
What are the key properties of 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?
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 has a molecular weight of 603.08 g/mol, XLogP of 7.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5135476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).