methyl 3-[[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate

C26H24Cl2N2O5 — CID 59995925

IUPACmethyl 3-[[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCc3cc(OC)cc(OC)c3C2c2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C26H24Cl2N2O5/c1-33-21-12-15-7-8-30(26(32)29-20-6-4-5-16(11-20)25(31)35-3)24(23(15)22(14-21)34-2)17-9-18(27)13-19(28)10-17/h4-6,9-14,24H,7-8H2,1-3H3,(H,29,32)
InChIKeyQQXUWDZRHGRWLN-UHFFFAOYSA-N
MW515.39 g/mol
LogP5.98
Rot. Bonds5

About methyl 3-[[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate

methyl 3-[[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (PubChem CID 59995925) has the molecular formula C26H24Cl2N2O5 and a molecular weight of 515.39 g/mol. Its IUPAC name is methyl 3-[[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
PubChem CID59995925
Molecular FormulaC26H24Cl2N2O5
Molecular Weight515.39 g/mol
Exact Mass514.11
IUPAC Namemethyl 3-[[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCc3cc(OC)cc(OC)c3C2c2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C26H24Cl2N2O5/c1-33-21-12-15-7-8-30(26(32)29-20-6-4-5-16(11-20)25(31)35-3)24(23(15)22(14-21)34-2)17-9-18(27)13-19(28)10-17/h4-6,9-14,24H,7-8H2,1-3H3,(H,29,32)
InChIKeyQQXUWDZRHGRWLN-UHFFFAOYSA-N
XLogP5.98
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.39
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (CID 59995925) is methyl 3-[[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)N2CCc3cc(OC)cc(OC)c3C2c2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of methyl 3-[[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The InChIKey is QQXUWDZRHGRWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O5/c1-33-21-12-15-7-8-30(26(32)29-20-6-4-5-16(11-20)25(31)35-3)24(23(15)22(14-21)34-2)17-9-18(27)13-19(28)10-17/h4-6,9-14,24H,7-8H2,1-3H3,(H,29,32).
What are the key properties of methyl 3-[[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
methyl 3-[[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate has a molecular weight of 515.39 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is sourced from PubChem (CID 59995925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).