methyl 4-[(8aS)-2-[3-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoate

C48H52N2O6 — CID 139312829

IUPACmethyl 4-[(8aS)-2-[3-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2=CC[C@]3(C)CN(C(=O)c4cccc(C(=O)N5CC=C6C(C)(C)C(c7ccc(C(=O)OC)cc7)=CC[C@]6(C)C5)c4)CC=C3C2(C)C)cc1
InChIInChI=1S/C48H52N2O6/c1-45(2)37(31-12-16-33(17-13-31)43(53)55-7)20-24-47(5)29-49(26-22-39(45)47)41(51)35-10-9-11-36(28-35)42(52)50-27-23-40-46(3,4)38(21-25-48(40,6)30-50)32-14-18-34(19-15-32)44(54)56-8/h9-23,28H,24-27,29-30H2,1-8H3/t47-,48-/m1/s1
InChIKeyAHRBEVBJXRDHRV-URZIEALYSA-N
MW752.95 g/mol
LogP9.06
Rot. Bonds6

About methyl 4-[(8aS)-2-[3-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoate

methyl 4-[(8aS)-2-[3-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoate (PubChem CID 139312829) has the molecular formula C48H52N2O6 and a molecular weight of 752.95 g/mol. Its IUPAC name is methyl 4-[(8aS)-2-[3-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(8aS)-2-[3-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoate
PubChem CID139312829
Molecular FormulaC48H52N2O6
Molecular Weight752.95 g/mol
Exact Mass752.38
IUPAC Namemethyl 4-[(8aS)-2-[3-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2=CC[C@]3(C)CN(C(=O)c4cccc(C(=O)N5CC=C6C(C)(C)C(c7ccc(C(=O)OC)cc7)=CC[C@]6(C)C5)c4)CC=C3C2(C)C)cc1
InChIInChI=1S/C48H52N2O6/c1-45(2)37(31-12-16-33(17-13-31)43(53)55-7)20-24-47(5)29-49(26-22-39(45)47)41(51)35-10-9-11-36(28-35)42(52)50-27-23-40-46(3,4)38(21-25-48(40,6)30-50)32-14-18-34(19-15-32)44(54)56-8/h9-23,28H,24-27,29-30H2,1-8H3/t47-,48-/m1/s1
InChIKeyAHRBEVBJXRDHRV-URZIEALYSA-N
XLogP9.06
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.95
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(8aS)-2-[3-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(8aS)-2-[3-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoate?
The IUPAC name of methyl 4-[(8aS)-2-[3-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoate (CID 139312829) is methyl 4-[(8aS)-2-[3-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[(8aS)-2-[3-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoate?
The canonical SMILES for methyl 4-[(8aS)-2-[3-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoate is COC(=O)c1ccc(C2=CC[C@]3(C)CN(C(=O)c4cccc(C(=O)N5CC=C6C(C)(C)C(c7ccc(C(=O)OC)cc7)=CC[C@]6(C)C5)c4)CC=C3C2(C)C)cc1.
What is the InChIKey of methyl 4-[(8aS)-2-[3-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoate?
The InChIKey is AHRBEVBJXRDHRV-URZIEALYSA-N. The full InChI is InChI=1S/C48H52N2O6/c1-45(2)37(31-12-16-33(17-13-31)43(53)55-7)20-24-47(5)29-49(26-22-39(45)47)41(51)35-10-9-11-36(28-35)42(52)50-27-23-40-46(3,4)38(21-25-48(40,6)30-50)32-14-18-34(19-15-32)44(54)56-8/h9-23,28H,24-27,29-30H2,1-8H3/t47-,48-/m1/s1.
What are the key properties of methyl 4-[(8aS)-2-[3-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoate?
methyl 4-[(8aS)-2-[3-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoate has a molecular weight of 752.95 g/mol, XLogP of 9.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(8aS)-2-[3-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoate is sourced from PubChem (CID 139312829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).