5-O,14-O-dimethyl 7-O,16-O-diphenyl 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate

C36H22N2O8 — CID 167154319

IUPAC5-O,14-O-dimethyl 7-O,16-O-diphenyl 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate
SMILESCOC(=O)c1cnc2c3ccc(C(=O)Oc4ccccc4)c4c(C(=O)OC)cnc(c5ccc(C(=O)Oc6ccccc6)c1c52)c43
InChIInChI=1S/C36H22N2O8/c1-43-33(39)25-17-37-31-22-14-16-24(36(42)46-20-11-7-4-8-12-20)28-26(34(40)44-2)18-38-32(30(22)28)21-13-15-23(27(25)29(21)31)35(41)45-19-9-5-3-6-10-19/h3-18H,1-2H3
InChIKeyHIPAPJJPPBTSBT-UHFFFAOYSA-N
MW610.58 g/mol
LogP6.54
Rot. Bonds6

About 5-O,14-O-dimethyl 7-O,16-O-diphenyl 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate

5-O,14-O-dimethyl 7-O,16-O-diphenyl 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate (PubChem CID 167154319) has the molecular formula C36H22N2O8 and a molecular weight of 610.58 g/mol. Its IUPAC name is 5-O,14-O-dimethyl 7-O,16-O-diphenyl 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate.

Molecular Properties

Compound Name5-O,14-O-dimethyl 7-O,16-O-diphenyl 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate
PubChem CID167154319
Molecular FormulaC36H22N2O8
Molecular Weight610.58 g/mol
Exact Mass610.14
IUPAC Name5-O,14-O-dimethyl 7-O,16-O-diphenyl 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate
SMILESCOC(=O)c1cnc2c3ccc(C(=O)Oc4ccccc4)c4c(C(=O)OC)cnc(c5ccc(C(=O)Oc6ccccc6)c1c52)c43
InChIInChI=1S/C36H22N2O8/c1-43-33(39)25-17-37-31-22-14-16-24(36(42)46-20-11-7-4-8-12-20)28-26(34(40)44-2)18-38-32(30(22)28)21-13-15-23(27(25)29(21)31)35(41)45-19-9-5-3-6-10-19/h3-18H,1-2H3
InChIKeyHIPAPJJPPBTSBT-UHFFFAOYSA-N
XLogP6.54
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.58
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-O,14-O-dimethyl 7-O,16-O-diphenyl 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate with MolForge

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Related Compounds

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methyl 16-octyl-15,17-dioxo-7-(2-phenylethylcarbamoyl)-3,12,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxylate
CID 164811870
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CID 71365622
diphenyl 4-methoxybenzene-1,2-dicarboxylate
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CID 159882393
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CID 102614405
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
phenyl 2-acetylbenzoate
CID 102060857
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634

Frequently Asked Questions

What is the IUPAC name of 5-O,14-O-dimethyl 7-O,16-O-diphenyl 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate?
The IUPAC name of 5-O,14-O-dimethyl 7-O,16-O-diphenyl 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate (CID 167154319) is 5-O,14-O-dimethyl 7-O,16-O-diphenyl 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate.
What is the SMILES notation for 5-O,14-O-dimethyl 7-O,16-O-diphenyl 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate?
The canonical SMILES for 5-O,14-O-dimethyl 7-O,16-O-diphenyl 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate is COC(=O)c1cnc2c3ccc(C(=O)Oc4ccccc4)c4c(C(=O)OC)cnc(c5ccc(C(=O)Oc6ccccc6)c1c52)c43.
What is the InChIKey of 5-O,14-O-dimethyl 7-O,16-O-diphenyl 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate?
The InChIKey is HIPAPJJPPBTSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2O8/c1-43-33(39)25-17-37-31-22-14-16-24(36(42)46-20-11-7-4-8-12-20)28-26(34(40)44-2)18-38-32(30(22)28)21-13-15-23(27(25)29(21)31)35(41)45-19-9-5-3-6-10-19/h3-18H,1-2H3.
What are the key properties of 5-O,14-O-dimethyl 7-O,16-O-diphenyl 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate?
5-O,14-O-dimethyl 7-O,16-O-diphenyl 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate has a molecular weight of 610.58 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O,14-O-dimethyl 7-O,16-O-diphenyl 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate is sourced from PubChem (CID 167154319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).