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

C37H34N6O5 — CID 99665983

IUPACethyl 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
SMILESCCOC(=O)c1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C37H34N6O5/c1-6-48-37(44)23-16-18-25(19-17-23)38-34-36-40-35-31(22(2)41-43(35)26-12-8-7-9-13-26)32(42(36)28-15-11-10-14-27(28)39-34)24-20-29(45-3)33(47-5)30(21-24)46-4/h7-21,32H,6H2,1-5H3,(H,38,39)/t32-/m0/s1
InChIKeyKVPARACFYNCASF-YTTGMZPUSA-N
MW642.72 g/mol
LogP7.18
Rot. Bonds8

About 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

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 (PubChem CID 99665983) has the molecular formula C37H34N6O5 and a molecular weight of 642.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID99665983
Molecular FormulaC37H34N6O5
Molecular Weight642.72 g/mol
Exact Mass642.26
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C37H34N6O5/c1-6-48-37(44)23-16-18-25(19-17-23)38-34-36-40-35-31(22(2)41-43(35)26-12-8-7-9-13-26)32(42(36)28-15-11-10-14-27(28)39-34)24-20-29(45-3)33(47-5)30(21-24)46-4/h7-21,32H,6H2,1-5H3,(H,38,39)/t32-/m0/s1
InChIKeyKVPARACFYNCASF-YTTGMZPUSA-N
XLogP7.18
TPSA111.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.72
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 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?
The InChIKey is KVPARACFYNCASF-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H34N6O5/c1-6-48-37(44)23-16-18-25(19-17-23)38-34-36-40-35-31(22(2)41-43(35)26-12-8-7-9-13-26)32(42(36)28-15-11-10-14-27(28)39-34)24-20-29(45-3)33(47-5)30(21-24)46-4/h7-21,32H,6H2,1-5H3,(H,38,39)/t32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 642.72 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99665983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).