(15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl) benzoate

C26H23NO4 — CID 155813182

IUPAC(15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl) benzoate
SMILESCOc1cc2c3c(c(OC(=O)c4ccccc4)c4ccccc4c3c1OC)N(C)CC2
InChIInChI=1S/C26H23NO4/c1-27-14-13-17-15-20(29-2)25(30-3)22-18-11-7-8-12-19(18)24(23(27)21(17)22)31-26(28)16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3
InChIKeyHWYCOICPPHVBJH-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.22
Rot. Bonds4

About (15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl) benzoate

(15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl) benzoate (PubChem CID 155813182) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is (15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl) benzoate.

Molecular Properties

Compound Name(15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl) benzoate
PubChem CID155813182
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name(15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl) benzoate
SMILESCOc1cc2c3c(c(OC(=O)c4ccccc4)c4ccccc4c3c1OC)N(C)CC2
InChIInChI=1S/C26H23NO4/c1-27-14-13-17-15-20(29-2)25(30-3)22-18-11-7-8-12-19(18)24(23(27)21(17)22)31-26(28)16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3
InChIKeyHWYCOICPPHVBJH-UHFFFAOYSA-N
XLogP5.22
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl) benzoate?
The IUPAC name of (15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl) benzoate (CID 155813182) is (15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl) benzoate.
What is the SMILES notation for (15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl) benzoate?
The canonical SMILES for (15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl) benzoate is COc1cc2c3c(c(OC(=O)c4ccccc4)c4ccccc4c3c1OC)N(C)CC2.
What is the InChIKey of (15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl) benzoate?
The InChIKey is HWYCOICPPHVBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-27-14-13-17-15-20(29-2)25(30-3)22-18-11-7-8-12-19(18)24(23(27)21(17)22)31-26(28)16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3.
What are the key properties of (15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl) benzoate?
(15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl) benzoate has a molecular weight of 413.47 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl) benzoate is sourced from PubChem (CID 155813182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).