methyl 4-[9-(2-ethoxyanilino)-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

C34H29N7O3 — CID 4919538

IUPACmethyl 4-[9-(2-ethoxyanilino)-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
SMILESCCOc1ccccc1NC1=Nc2ccccc2N2C1=Nc1c(c(C)nn1-c1ccccn1)C2c1ccc(C(=O)OC)cc1
InChIInChI=1S/C34H29N7O3/c1-4-44-27-14-8-6-12-25(27)37-31-33-38-32-29(21(2)39-41(32)28-15-9-10-20-35-28)30(22-16-18-23(19-17-22)34(42)43-3)40(33)26-13-7-5-11-24(26)36-31/h5-20,30H,4H2,1-3H3,(H,36,37)
InChIKeyOJPWGFBXJYLDPZ-UHFFFAOYSA-N
MW583.65 g/mol
LogP6.56
Rot. Bonds6

About methyl 4-[9-(2-ethoxyanilino)-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

methyl 4-[9-(2-ethoxyanilino)-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 (PubChem CID 4919538) has the molecular formula C34H29N7O3 and a molecular weight of 583.65 g/mol. Its IUPAC name is methyl 4-[9-(2-ethoxyanilino)-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.

Molecular Properties

Compound Namemethyl 4-[9-(2-ethoxyanilino)-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
PubChem CID4919538
Molecular FormulaC34H29N7O3
Molecular Weight583.65 g/mol
Exact Mass583.23
IUPAC Namemethyl 4-[9-(2-ethoxyanilino)-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
SMILESCCOc1ccccc1NC1=Nc2ccccc2N2C1=Nc1c(c(C)nn1-c1ccccn1)C2c1ccc(C(=O)OC)cc1
InChIInChI=1S/C34H29N7O3/c1-4-44-27-14-8-6-12-25(27)37-31-33-38-32-29(21(2)39-41(32)28-15-9-10-20-35-28)30(22-16-18-23(19-17-22)34(42)43-3)40(33)26-13-7-5-11-24(26)36-31/h5-20,30H,4H2,1-3H3,(H,36,37)
InChIKeyOJPWGFBXJYLDPZ-UHFFFAOYSA-N
XLogP6.56
TPSA106.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[9-(2-ethoxyanilino)-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 with MolForge

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Related Compounds

methyl 4-[(17R)-9-(2-ethoxyanilino)-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 94480898
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
(17R)-17-(3-chlorophenyl)-N-(2-ethoxyphenyl)-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-9-amine
CID 11862197
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
(17R)-N-(4-ethoxyphenyl)-17-(2-methoxyphenyl)-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-9-amine
CID 94483857
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
17-(4-fluorophenyl)-N-(3-methoxyphenyl)-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-9-amine
CID 3680899
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
(17S)-N-(4-butylphenyl)-17-(4-fluorophenyl)-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-9-amine
CID 94484322
N-(2-ethoxyphenyl)-17-(2-fluorophenyl)-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 3794564
(17S)-N-(4-butylphenyl)-17-(2-methoxyphenyl)-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-9-amine
CID 94484267
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[9-(2-ethoxyanilino)-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?
The IUPAC name of methyl 4-[9-(2-ethoxyanilino)-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 4919538) is methyl 4-[9-(2-ethoxyanilino)-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.
What is the SMILES notation for methyl 4-[9-(2-ethoxyanilino)-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?
The canonical SMILES for methyl 4-[9-(2-ethoxyanilino)-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 is CCOc1ccccc1NC1=Nc2ccccc2N2C1=Nc1c(c(C)nn1-c1ccccn1)C2c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[9-(2-ethoxyanilino)-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?
The InChIKey is OJPWGFBXJYLDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N7O3/c1-4-44-27-14-8-6-12-25(27)37-31-33-38-32-29(21(2)39-41(32)28-15-9-10-20-35-28)30(22-16-18-23(19-17-22)34(42)43-3)40(33)26-13-7-5-11-24(26)36-31/h5-20,30H,4H2,1-3H3,(H,36,37).
What are the key properties of methyl 4-[9-(2-ethoxyanilino)-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?
methyl 4-[9-(2-ethoxyanilino)-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 has a molecular weight of 583.65 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[9-(2-ethoxyanilino)-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 is sourced from PubChem (CID 4919538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).