dimethyl (Z)-2-(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)but-2-enedioate

C25H25NO6 — CID 5387839

IUPACdimethyl (Z)-2-(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)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)c1c2c3c(cc(OC)c(OC)c3c3ccccc13)CCN2C
InChIInChI=1S/C25H25NO6/c1-26-11-10-14-12-18(29-2)24(31-4)22-16-9-7-6-8-15(16)21(23(26)20(14)22)17(25(28)32-5)13-19(27)30-3/h6-9,12-13H,10-11H2,1-5H3/b17-13-
InChIKeyOAKKXCBZUINRQN-LGMDPLHJSA-N
MW435.48 g/mol
LogP3.73
Rot. Bonds5

About dimethyl (Z)-2-(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)but-2-enedioate

dimethyl (Z)-2-(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)but-2-enedioate (PubChem CID 5387839) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is dimethyl (Z)-2-(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)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(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)but-2-enedioate
PubChem CID5387839
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Namedimethyl (Z)-2-(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)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)c1c2c3c(cc(OC)c(OC)c3c3ccccc13)CCN2C
InChIInChI=1S/C25H25NO6/c1-26-11-10-14-12-18(29-2)24(31-4)22-16-9-7-6-8-15(16)21(23(26)20(14)22)17(25(28)32-5)13-19(27)30-3/h6-9,12-13H,10-11H2,1-5H3/b17-13-
InChIKeyOAKKXCBZUINRQN-LGMDPLHJSA-N
XLogP3.73
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze dimethyl (Z)-2-(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)but-2-enedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(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)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(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)but-2-enedioate (CID 5387839) is dimethyl (Z)-2-(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)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(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)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(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)but-2-enedioate is COC(=O)/C=C(\C(=O)OC)c1c2c3c(cc(OC)c(OC)c3c3ccccc13)CCN2C.
What is the InChIKey of dimethyl (Z)-2-(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)but-2-enedioate?
The InChIKey is OAKKXCBZUINRQN-LGMDPLHJSA-N. The full InChI is InChI=1S/C25H25NO6/c1-26-11-10-14-12-18(29-2)24(31-4)22-16-9-7-6-8-15(16)21(23(26)20(14)22)17(25(28)32-5)13-19(27)30-3/h6-9,12-13H,10-11H2,1-5H3/b17-13-.
What are the key properties of dimethyl (Z)-2-(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)but-2-enedioate?
dimethyl (Z)-2-(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)but-2-enedioate has a molecular weight of 435.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(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)but-2-enedioate is sourced from PubChem (CID 5387839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).