methyl 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)benzoate

C26H17NO2 — CID 176895812

IUPACmethyl 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc3c4ccccc4n4c5ccccc5c(c2)c34)cc1
InChIInChI=1S/C26H17NO2/c1-29-26(28)17-12-10-16(11-13-17)18-14-21-19-6-2-4-8-23(19)27-24-9-5-3-7-20(24)22(15-18)25(21)27/h2-15H,1H3
InChIKeyHCRKHYOYHRTISK-UHFFFAOYSA-N
MW375.43 g/mol
LogP6.29
Rot. Bonds2

About methyl 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)benzoate

methyl 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)benzoate (PubChem CID 176895812) has the molecular formula C26H17NO2 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)benzoate
PubChem CID176895812
Molecular FormulaC26H17NO2
Molecular Weight375.43 g/mol
Exact Mass375.13
IUPAC Namemethyl 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc3c4ccccc4n4c5ccccc5c(c2)c34)cc1
InChIInChI=1S/C26H17NO2/c1-29-26(28)17-12-10-16(11-13-17)18-14-21-19-6-2-4-8-23(19)27-24-9-5-3-7-20(24)22(15-18)25(21)27/h2-15H,1H3
InChIKeyHCRKHYOYHRTISK-UHFFFAOYSA-N
XLogP6.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.43
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)benzoate with MolForge

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Related Compounds

5,10-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 162740169
methyl 2-phenylazulene-6-carboxylate
CID 23257786
10-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 152828281
10-[4-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 121286300
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-[3-[N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoate
CID 126595688
methyl 1-hydroxy-9-methylcarbazole-3-carboxylate
CID 21192144
methyl 9-phenylcarbazole-3-carboxylate
CID 164892004
10-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118517626
N-[4-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]phenyl]phenyl]-4-methyl-N-(4-phenylphenyl)aniline
CID 123734450
methyl 4-[4-(4-methoxycarbonylphenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]benzoate
CID 144596067

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)benzoate?
The IUPAC name of methyl 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)benzoate (CID 176895812) is methyl 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)benzoate.
What is the SMILES notation for methyl 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)benzoate?
The canonical SMILES for methyl 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)benzoate is COC(=O)c1ccc(-c2cc3c4ccccc4n4c5ccccc5c(c2)c34)cc1.
What is the InChIKey of methyl 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)benzoate?
The InChIKey is HCRKHYOYHRTISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO2/c1-29-26(28)17-12-10-16(11-13-17)18-14-21-19-6-2-4-8-23(19)27-24-9-5-3-7-20(24)22(15-18)25(21)27/h2-15H,1H3.
What are the key properties of methyl 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)benzoate?
methyl 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)benzoate has a molecular weight of 375.43 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)benzoate is sourced from PubChem (CID 176895812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).