methyl 3-(14,16-dichloro-2,4-dioxo-3,10,12,19-tetrazapentacyclo[9.7.1.01,5.06,10.013,18]nonadeca-11(19),13(18),14,16-tetraen-3-yl)benzoate

C23H18Cl2N4O4 — CID 130193951

IUPACmethyl 3-(14,16-dichloro-2,4-dioxo-3,10,12,19-tetrazapentacyclo[9.7.1.01,5.06,10.013,18]nonadeca-11(19),13(18),14,16-tetraen-3-yl)benzoate
SMILESCOC(=O)c1cccc(N2C(=O)C3C4CCCN4C4=NC3(C2=O)c2cc(Cl)cc(Cl)c2N4)c1
InChIInChI=1S/C23H18Cl2N4O4/c1-33-20(31)11-4-2-5-13(8-11)29-19(30)17-16-6-3-7-28(16)22-26-18-14(9-12(24)10-15(18)25)23(17,27-22)21(29)32/h2,4-5,8-10,16-17H,3,6-7H2,1H3,(H,26,27)
InChIKeyZQKUDJDHQBDORK-UHFFFAOYSA-N
MW485.33 g/mol
LogP3.42
Rot. Bonds2

About methyl 3-(14,16-dichloro-2,4-dioxo-3,10,12,19-tetrazapentacyclo[9.7.1.01,5.06,10.013,18]nonadeca-11(19),13(18),14,16-tetraen-3-yl)benzoate

methyl 3-(14,16-dichloro-2,4-dioxo-3,10,12,19-tetrazapentacyclo[9.7.1.01,5.06,10.013,18]nonadeca-11(19),13(18),14,16-tetraen-3-yl)benzoate (PubChem CID 130193951) has the molecular formula C23H18Cl2N4O4 and a molecular weight of 485.33 g/mol. Its IUPAC name is methyl 3-(14,16-dichloro-2,4-dioxo-3,10,12,19-tetrazapentacyclo[9.7.1.01,5.06,10.013,18]nonadeca-11(19),13(18),14,16-tetraen-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(14,16-dichloro-2,4-dioxo-3,10,12,19-tetrazapentacyclo[9.7.1.01,5.06,10.013,18]nonadeca-11(19),13(18),14,16-tetraen-3-yl)benzoate
PubChem CID130193951
Molecular FormulaC23H18Cl2N4O4
Molecular Weight485.33 g/mol
Exact Mass484.07
IUPAC Namemethyl 3-(14,16-dichloro-2,4-dioxo-3,10,12,19-tetrazapentacyclo[9.7.1.01,5.06,10.013,18]nonadeca-11(19),13(18),14,16-tetraen-3-yl)benzoate
SMILESCOC(=O)c1cccc(N2C(=O)C3C4CCCN4C4=NC3(C2=O)c2cc(Cl)cc(Cl)c2N4)c1
InChIInChI=1S/C23H18Cl2N4O4/c1-33-20(31)11-4-2-5-13(8-11)29-19(30)17-16-6-3-7-28(16)22-26-18-14(9-12(24)10-15(18)25)23(17,27-22)21(29)32/h2,4-5,8-10,16-17H,3,6-7H2,1H3,(H,26,27)
InChIKeyZQKUDJDHQBDORK-UHFFFAOYSA-N
XLogP3.42
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 3-(14,16-dichloro-2,4-dioxo-3,10,12,19-tetrazapentacyclo[9.7.1.01,5.06,10.013,18]nonadeca-11(19),13(18),14,16-tetraen-3-yl)benzoate with MolForge

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Related Compounds

methyl 3-(5,7-dichloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate
CID 130193875
methyl 3-[(1S,2R)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate
CID 58305377
methyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate
CID 2859931
methyl 3-(3-amino-2-oxopyrrolidin-1-yl)benzoate
CID 142835055
methyl 3-(3-amino-2,2-dimethylpiperidin-1-yl)benzoate
CID 117019246
methyl 3-[(15R,19R)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 27525908
methyl 3-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 1217339
methyl 2-(7-chloro-5-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate
CID 4835139
methyl 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124772175
methyl 3-[3-(3-methoxycarbonylphenyl)-2-methylidene-4,5-dioxoimidazolidin-1-yl]benzoate
CID 21401471
methyl 3-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 715006
methyl 3-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoate
CID 2861224

Frequently Asked Questions

What is the IUPAC name of methyl 3-(14,16-dichloro-2,4-dioxo-3,10,12,19-tetrazapentacyclo[9.7.1.01,5.06,10.013,18]nonadeca-11(19),13(18),14,16-tetraen-3-yl)benzoate?
The IUPAC name of methyl 3-(14,16-dichloro-2,4-dioxo-3,10,12,19-tetrazapentacyclo[9.7.1.01,5.06,10.013,18]nonadeca-11(19),13(18),14,16-tetraen-3-yl)benzoate (CID 130193951) is methyl 3-(14,16-dichloro-2,4-dioxo-3,10,12,19-tetrazapentacyclo[9.7.1.01,5.06,10.013,18]nonadeca-11(19),13(18),14,16-tetraen-3-yl)benzoate.
What is the SMILES notation for methyl 3-(14,16-dichloro-2,4-dioxo-3,10,12,19-tetrazapentacyclo[9.7.1.01,5.06,10.013,18]nonadeca-11(19),13(18),14,16-tetraen-3-yl)benzoate?
The canonical SMILES for methyl 3-(14,16-dichloro-2,4-dioxo-3,10,12,19-tetrazapentacyclo[9.7.1.01,5.06,10.013,18]nonadeca-11(19),13(18),14,16-tetraen-3-yl)benzoate is COC(=O)c1cccc(N2C(=O)C3C4CCCN4C4=NC3(C2=O)c2cc(Cl)cc(Cl)c2N4)c1.
What is the InChIKey of methyl 3-(14,16-dichloro-2,4-dioxo-3,10,12,19-tetrazapentacyclo[9.7.1.01,5.06,10.013,18]nonadeca-11(19),13(18),14,16-tetraen-3-yl)benzoate?
The InChIKey is ZQKUDJDHQBDORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O4/c1-33-20(31)11-4-2-5-13(8-11)29-19(30)17-16-6-3-7-28(16)22-26-18-14(9-12(24)10-15(18)25)23(17,27-22)21(29)32/h2,4-5,8-10,16-17H,3,6-7H2,1H3,(H,26,27).
What are the key properties of methyl 3-(14,16-dichloro-2,4-dioxo-3,10,12,19-tetrazapentacyclo[9.7.1.01,5.06,10.013,18]nonadeca-11(19),13(18),14,16-tetraen-3-yl)benzoate?
methyl 3-(14,16-dichloro-2,4-dioxo-3,10,12,19-tetrazapentacyclo[9.7.1.01,5.06,10.013,18]nonadeca-11(19),13(18),14,16-tetraen-3-yl)benzoate has a molecular weight of 485.33 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(14,16-dichloro-2,4-dioxo-3,10,12,19-tetrazapentacyclo[9.7.1.01,5.06,10.013,18]nonadeca-11(19),13(18),14,16-tetraen-3-yl)benzoate is sourced from PubChem (CID 130193951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).