4-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methoxynaphthalene-2-carboxamide

C27H31BrN2O4 — CID 11191741

IUPAC4-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)c3ccccc3c1OC)CC2
InChIInChI=1S/C27H31BrN2O4/c1-32-24-14-18-10-13-30(17-19(18)15-25(24)33-2)12-7-6-11-29-27(31)22-16-23(28)20-8-4-5-9-21(20)26(22)34-3/h4-5,8-9,14-16H,6-7,10-13,17H2,1-3H3,(H,29,31)
InChIKeyXXDKXXVEKGJMFE-UHFFFAOYSA-N
MW527.46 g/mol
LogP5.20
Rot. Bonds9

About 4-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methoxynaphthalene-2-carboxamide

4-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methoxynaphthalene-2-carboxamide (PubChem CID 11191741) has the molecular formula C27H31BrN2O4 and a molecular weight of 527.46 g/mol. Its IUPAC name is 4-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methoxynaphthalene-2-carboxamide
PubChem CID11191741
Molecular FormulaC27H31BrN2O4
Molecular Weight527.46 g/mol
Exact Mass526.15
IUPAC Name4-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)c3ccccc3c1OC)CC2
InChIInChI=1S/C27H31BrN2O4/c1-32-24-14-18-10-13-30(17-19(18)15-25(24)33-2)12-7-6-11-29-27(31)22-16-23(28)20-8-4-5-9-21(20)26(22)34-3/h4-5,8-9,14-16H,6-7,10-13,17H2,1-3H3,(H,29,31)
InChIKeyXXDKXXVEKGJMFE-UHFFFAOYSA-N
XLogP5.20
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.46
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methoxynaphthalene-2-carboxamide?
The IUPAC name of 4-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methoxynaphthalene-2-carboxamide (CID 11191741) is 4-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methoxynaphthalene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methoxynaphthalene-2-carboxamide is COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)c3ccccc3c1OC)CC2.
What is the InChIKey of 4-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methoxynaphthalene-2-carboxamide?
The InChIKey is XXDKXXVEKGJMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2O4/c1-32-24-14-18-10-13-30(17-19(18)15-25(24)33-2)12-7-6-11-29-27(31)22-16-23(28)20-8-4-5-9-21(20)26(22)34-3/h4-5,8-9,14-16H,6-7,10-13,17H2,1-3H3,(H,29,31).
What are the key properties of 4-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methoxynaphthalene-2-carboxamide?
4-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methoxynaphthalene-2-carboxamide has a molecular weight of 527.46 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 11191741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).