2-butyl-9,11-dimethoxy-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol

C23H27NO4 — CID 10619839

IUPAC2-butyl-9,11-dimethoxy-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol
SMILESCCCCN1CCc2c(c(O)c(OC)c3c2ccc2cc(O)c(OC)cc23)C1
InChIInChI=1S/C23H27NO4/c1-4-5-9-24-10-8-15-16-7-6-14-11-19(25)20(27-2)12-17(14)21(16)23(28-3)22(26)18(15)13-24/h6-7,11-12,25-26H,4-5,8-10,13H2,1-3H3
InChIKeyXLVUNDMFFLQJMP-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.58
Rot. Bonds5

About 2-butyl-9,11-dimethoxy-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol

2-butyl-9,11-dimethoxy-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol (PubChem CID 10619839) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-butyl-9,11-dimethoxy-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol.

Molecular Properties

Compound Name2-butyl-9,11-dimethoxy-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol
PubChem CID10619839
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2-butyl-9,11-dimethoxy-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol
SMILESCCCCN1CCc2c(c(O)c(OC)c3c2ccc2cc(O)c(OC)cc23)C1
InChIInChI=1S/C23H27NO4/c1-4-5-9-24-10-8-15-16-7-6-14-11-19(25)20(27-2)12-17(14)21(16)23(28-3)22(26)18(15)13-24/h6-7,11-12,25-26H,4-5,8-10,13H2,1-3H3
InChIKeyXLVUNDMFFLQJMP-UHFFFAOYSA-N
XLogP4.58
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-9,11-dimethoxy-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol?
The IUPAC name of 2-butyl-9,11-dimethoxy-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol (CID 10619839) is 2-butyl-9,11-dimethoxy-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol.
What is the SMILES notation for 2-butyl-9,11-dimethoxy-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol?
The canonical SMILES for 2-butyl-9,11-dimethoxy-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol is CCCCN1CCc2c(c(O)c(OC)c3c2ccc2cc(O)c(OC)cc23)C1.
What is the InChIKey of 2-butyl-9,11-dimethoxy-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol?
The InChIKey is XLVUNDMFFLQJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-4-5-9-24-10-8-15-16-7-6-14-11-19(25)20(27-2)12-17(14)21(16)23(28-3)22(26)18(15)13-24/h6-7,11-12,25-26H,4-5,8-10,13H2,1-3H3.
What are the key properties of 2-butyl-9,11-dimethoxy-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol?
2-butyl-9,11-dimethoxy-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol has a molecular weight of 381.47 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-9,11-dimethoxy-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol is sourced from PubChem (CID 10619839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).