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

C33H27N7O2 — CID 4873088

IUPACmethyl 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
SMILESCOC(=O)c1ccc(C2c3c(C)nn(-c4ccccn4)c3N=C3C(Nc4ccc(C)cc4)=Nc4ccccc4N32)cc1
InChIInChI=1S/C33H27N7O2/c1-20-11-17-24(18-12-20)35-30-32-37-31-28(21(2)38-40(31)27-10-6-7-19-34-27)29(22-13-15-23(16-14-22)33(41)42-3)39(32)26-9-5-4-8-25(26)36-30/h4-19,29H,1-3H3,(H,35,36)
InChIKeyYESBVFIBLZYHDC-UHFFFAOYSA-N
MW553.63 g/mol
LogP6.47
Rot. Bonds4

About 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

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 (PubChem CID 4873088) has the molecular formula C33H27N7O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID4873088
Molecular FormulaC33H27N7O2
Molecular Weight553.63 g/mol
Exact Mass553.22
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(C2c3c(C)nn(-c4ccccn4)c3N=C3C(Nc4ccc(C)cc4)=Nc4ccccc4N32)cc1
InChIInChI=1S/C33H27N7O2/c1-20-11-17-24(18-12-20)35-30-32-37-31-28(21(2)38-40(31)27-10-6-7-19-34-27)29(22-13-15-23(16-14-22)33(41)42-3)39(32)26-9-5-4-8-25(26)36-30/h4-19,29H,1-3H3,(H,35,36)
InChIKeyYESBVFIBLZYHDC-UHFFFAOYSA-N
XLogP6.47
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(C2c3c(C)nn(-c4ccccn4)c3N=C3C(Nc4ccc(C)cc4)=Nc4ccccc4N32)cc1.
What is the InChIKey of 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?
The InChIKey is YESBVFIBLZYHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N7O2/c1-20-11-17-24(18-12-20)35-30-32-37-31-28(21(2)38-40(31)27-10-6-7-19-34-27)29(22-13-15-23(16-14-22)33(41)42-3)39(32)26-9-5-4-8-25(26)36-30/h4-19,29H,1-3H3,(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 553.63 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4873088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).