4-tert-butyl-1-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-2-methylpropyl]-6-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,4-dihydro-2H-quinoline

C46H57N3O2 — CID 134345548

IUPAC4-tert-butyl-1-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-2-methylpropyl]-6-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,4-dihydro-2H-quinoline
SMILESCc1ccc2c(c1)CN(Cc1ccc3c(c1)C(C(C)(C)C)CCN3CC(C)(C)C1CCNc3ccc(Cc4ccc5c(c4)OCCO5)cc31)CC2
InChIInChI=1S/C46H57N3O2/c1-31-7-11-35-16-19-48(29-36(35)23-31)28-34-9-13-42-38(26-34)39(45(2,3)4)17-20-49(42)30-46(5,6)40-15-18-47-41-12-8-32(25-37(40)41)24-33-10-14-43-44(27-33)51-22-21-50-43/h7-14,23,25-27,39-40,47H,15-22,24,28-30H2,1-6H3
InChIKeyVIHIGMGRAIUCIC-UHFFFAOYSA-N
MW683.98 g/mol
LogP9.88
Rot. Bonds7

About 4-tert-butyl-1-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-2-methylpropyl]-6-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,4-dihydro-2H-quinoline

4-tert-butyl-1-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-2-methylpropyl]-6-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,4-dihydro-2H-quinoline (PubChem CID 134345548) has the molecular formula C46H57N3O2 and a molecular weight of 683.98 g/mol. Its IUPAC name is 4-tert-butyl-1-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-2-methylpropyl]-6-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name4-tert-butyl-1-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-2-methylpropyl]-6-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,4-dihydro-2H-quinoline
PubChem CID134345548
Molecular FormulaC46H57N3O2
Molecular Weight683.98 g/mol
Exact Mass683.45
IUPAC Name4-tert-butyl-1-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-2-methylpropyl]-6-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,4-dihydro-2H-quinoline
SMILESCc1ccc2c(c1)CN(Cc1ccc3c(c1)C(C(C)(C)C)CCN3CC(C)(C)C1CCNc3ccc(Cc4ccc5c(c4)OCCO5)cc31)CC2
InChIInChI=1S/C46H57N3O2/c1-31-7-11-35-16-19-48(29-36(35)23-31)28-34-9-13-42-38(26-34)39(45(2,3)4)17-20-49(42)30-46(5,6)40-15-18-47-41-12-8-32(25-37(40)41)24-33-10-14-43-44(27-33)51-22-21-50-43/h7-14,23,25-27,39-40,47H,15-22,24,28-30H2,1-6H3
InChIKeyVIHIGMGRAIUCIC-UHFFFAOYSA-N
XLogP9.88
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.98
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 4-tert-butyl-1-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-2-methylpropyl]-6-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,4-dihydro-2H-quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-2-methylpropyl]-6-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,4-dihydro-2H-quinoline?
The IUPAC name of 4-tert-butyl-1-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-2-methylpropyl]-6-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,4-dihydro-2H-quinoline (CID 134345548) is 4-tert-butyl-1-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-2-methylpropyl]-6-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 4-tert-butyl-1-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-2-methylpropyl]-6-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,4-dihydro-2H-quinoline?
The canonical SMILES for 4-tert-butyl-1-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-2-methylpropyl]-6-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,4-dihydro-2H-quinoline is Cc1ccc2c(c1)CN(Cc1ccc3c(c1)C(C(C)(C)C)CCN3CC(C)(C)C1CCNc3ccc(Cc4ccc5c(c4)OCCO5)cc31)CC2.
What is the InChIKey of 4-tert-butyl-1-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-2-methylpropyl]-6-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,4-dihydro-2H-quinoline?
The InChIKey is VIHIGMGRAIUCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N3O2/c1-31-7-11-35-16-19-48(29-36(35)23-31)28-34-9-13-42-38(26-34)39(45(2,3)4)17-20-49(42)30-46(5,6)40-15-18-47-41-12-8-32(25-37(40)41)24-33-10-14-43-44(27-33)51-22-21-50-43/h7-14,23,25-27,39-40,47H,15-22,24,28-30H2,1-6H3.
What are the key properties of 4-tert-butyl-1-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-2-methylpropyl]-6-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,4-dihydro-2H-quinoline?
4-tert-butyl-1-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-2-methylpropyl]-6-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,4-dihydro-2H-quinoline has a molecular weight of 683.98 g/mol, XLogP of 9.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-2-methylpropyl]-6-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 134345548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).