butyl 4-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C16H23NO3 — CID 146174169

IUPACbutyl 4-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCCOC(=O)N1Cc2cc(O)ccc2C(CC)C1
InChIInChI=1S/C16H23NO3/c1-3-5-8-20-16(19)17-10-12(4-2)15-7-6-14(18)9-13(15)11-17/h6-7,9,12,18H,3-5,8,10-11H2,1-2H3
InChIKeyONIQOWADIOJRCE-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.64
Rot. Bonds4

About butyl 4-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

butyl 4-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146174169) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is butyl 4-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID146174169
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namebutyl 4-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCCOC(=O)N1Cc2cc(O)ccc2C(CC)C1
InChIInChI=1S/C16H23NO3/c1-3-5-8-20-16(19)17-10-12(4-2)15-7-6-14(18)9-13(15)11-17/h6-7,9,12,18H,3-5,8,10-11H2,1-2H3
InChIKeyONIQOWADIOJRCE-UHFFFAOYSA-N
XLogP3.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 butyl 4-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of butyl 4-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146174169) is butyl 4-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for butyl 4-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for butyl 4-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCCOC(=O)N1Cc2cc(O)ccc2C(CC)C1.
What is the InChIKey of butyl 4-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ONIQOWADIOJRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-5-8-20-16(19)17-10-12(4-2)15-7-6-14(18)9-13(15)11-17/h6-7,9,12,18H,3-5,8,10-11H2,1-2H3.
What are the key properties of butyl 4-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
butyl 4-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 146174169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).