methyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate

C24H23N7O3 — CID 135915325

IUPACmethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1
InChIInChI=1S/C24H23N7O3/c1-34-22(33)15-7-4-8-17(12-15)28-24-30-23-27-19-10-5-9-18(13-19)26-20(32)11-3-2-6-16-14-25-31(24)21(16)29-23/h4-5,7-10,12-14H,2-3,6,11H2,1H3,(H,26,32)(H2,27,28,29,30)
InChIKeyWUQRXGIWNTVSAT-UHFFFAOYSA-N
MW457.49 g/mol
LogP4.06
Rot. Bonds3

About methyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate

methyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate (PubChem CID 135915325) has the molecular formula C24H23N7O3 and a molecular weight of 457.49 g/mol. Its IUPAC name is methyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate
PubChem CID135915325
Molecular FormulaC24H23N7O3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC Namemethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1
InChIInChI=1S/C24H23N7O3/c1-34-22(33)15-7-4-8-17(12-15)28-24-30-23-27-19-10-5-9-18(13-19)26-20(32)11-3-2-6-16-14-25-31(24)21(16)29-23/h4-5,7-10,12-14H,2-3,6,11H2,1H3,(H,26,32)(H2,27,28,29,30)
InChIKeyWUQRXGIWNTVSAT-UHFFFAOYSA-N
XLogP4.06
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate with MolForge

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methyl 3-[[6-[[2-(4-fluorophenyl)acetyl]amino]-3-pyridinyl]amino]benzoate
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methyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate?
The IUPAC name of methyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate (CID 135915325) is methyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate.
What is the SMILES notation for methyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate?
The canonical SMILES for methyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate is COC(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1.
What is the InChIKey of methyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate?
The InChIKey is WUQRXGIWNTVSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3/c1-34-22(33)15-7-4-8-17(12-15)28-24-30-23-27-19-10-5-9-18(13-19)26-20(32)11-3-2-6-16-14-25-31(24)21(16)29-23/h4-5,7-10,12-14H,2-3,6,11H2,1H3,(H,26,32)(H2,27,28,29,30).
What are the key properties of methyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate?
methyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate has a molecular weight of 457.49 g/mol, XLogP of 4.06, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate is sourced from PubChem (CID 135915325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).