ethyl 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

C25H25N7O3 — CID 135907016

IUPACethyl 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
SMILESCCOC(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1
InChIInChI=1S/C25H25N7O3/c1-2-35-23(34)16-8-5-9-18(13-16)29-25-31-24-28-20-11-6-10-19(14-20)27-21(33)12-4-3-7-17-15-26-32(25)22(17)30-24/h5-6,8-11,13-15H,2-4,7,12H2,1H3,(H,27,33)(H2,28,29,30,31)
InChIKeyPXXPVLOPEVWOSZ-UHFFFAOYSA-N
MW471.52 g/mol
LogP4.45
Rot. Bonds4

About ethyl 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

ethyl 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 135907016) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is ethyl 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 Nameethyl 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 CID135907016
Molecular FormulaC25H25N7O3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Nameethyl 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
SMILESCCOC(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1
InChIInChI=1S/C25H25N7O3/c1-2-35-23(34)16-8-5-9-18(13-16)29-25-31-24-28-20-11-6-10-19(14-20)27-21(33)12-4-3-7-17-15-26-32(25)22(17)30-24/h5-6,8-11,13-15H,2-4,7,12H2,1H3,(H,27,33)(H2,28,29,30,31)
InChIKeyPXXPVLOPEVWOSZ-UHFFFAOYSA-N
XLogP4.45
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 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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Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 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 135907016) is ethyl 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 ethyl 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 ethyl 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 CCOC(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1.
What is the InChIKey of ethyl 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 PXXPVLOPEVWOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c1-2-35-23(34)16-8-5-9-18(13-16)29-25-31-24-28-20-11-6-10-19(14-20)27-21(33)12-4-3-7-17-15-26-32(25)22(17)30-24/h5-6,8-11,13-15H,2-4,7,12H2,1H3,(H,27,33)(H2,28,29,30,31).
What are the key properties of ethyl 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?
ethyl 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 471.52 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 135907016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).