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

C34H29N7O2 — CID 94484338

IUPACmethyl 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
SMILESCOC(=O)c1ccc([C@H]2c3c(C)nn(-c4ccccn4)c3N=C3C(Nc4ccc(C)c(C)c4)=Nc4ccccc4N32)cc1
InChIInChI=1S/C34H29N7O2/c1-20-12-17-25(19-21(20)2)36-31-33-38-32-29(22(3)39-41(32)28-11-7-8-18-35-28)30(23-13-15-24(16-14-23)34(42)43-4)40(33)27-10-6-5-9-26(27)37-31/h5-19,30H,1-4H3,(H,36,37)/t30-/m0/s1
InChIKeyUPXNADOPBNRIIH-PMERELPUSA-N
MW567.65 g/mol
LogP6.77
Rot. Bonds4

About 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

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 (PubChem CID 94484338) has the molecular formula C34H29N7O2 and a molecular weight of 567.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID94484338
Molecular FormulaC34H29N7O2
Molecular Weight567.65 g/mol
Exact Mass567.24
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc([C@H]2c3c(C)nn(-c4ccccn4)c3N=C3C(Nc4ccc(C)c(C)c4)=Nc4ccccc4N32)cc1
InChIInChI=1S/C34H29N7O2/c1-20-12-17-25(19-21(20)2)36-31-33-38-32-29(22(3)39-41(32)28-11-7-8-18-35-28)30(23-13-15-24(16-14-23)34(42)43-4)40(33)27-10-6-5-9-26(27)37-31/h5-19,30H,1-4H3,(H,36,37)/t30-/m0/s1
InChIKeyUPXNADOPBNRIIH-PMERELPUSA-N
XLogP6.77
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
3-[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]phenol
CID 3723431
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-[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
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-[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-[(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
17-(4-bromophenyl)-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 4978596
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc([C@H]2c3c(C)nn(-c4ccccn4)c3N=C3C(Nc4ccc(C)c(C)c4)=Nc4ccccc4N32)cc1.
What is the InChIKey of 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?
The InChIKey is UPXNADOPBNRIIH-PMERELPUSA-N. The full InChI is InChI=1S/C34H29N7O2/c1-20-12-17-25(19-21(20)2)36-31-33-38-32-29(22(3)39-41(32)28-11-7-8-18-35-28)30(23-13-15-24(16-14-23)34(42)43-4)40(33)27-10-6-5-9-26(27)37-31/h5-19,30H,1-4H3,(H,36,37)/t30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 567.65 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 94484338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).