butyl (1R)-2-benzyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate

C23H29NO4 — CID 101157458

IUPACbutyl (1R)-2-benzyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCCCOC(=O)[C@H]1c2c(cc(OC)cc2OC)CCN1Cc1ccccc1
InChIInChI=1S/C23H29NO4/c1-4-5-13-28-23(25)22-21-18(14-19(26-2)15-20(21)27-3)11-12-24(22)16-17-9-7-6-8-10-17/h6-10,14-15,22H,4-5,11-13,16H2,1-3H3/t22-/m1/s1
InChIKeyXLZQLNYDGYJTCV-JOCHJYFZSA-N
MW383.49 g/mol
LogP4.15
Rot. Bonds8

About butyl (1R)-2-benzyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate

butyl (1R)-2-benzyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 101157458) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is butyl (1R)-2-benzyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Namebutyl (1R)-2-benzyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID101157458
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Namebutyl (1R)-2-benzyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCCCOC(=O)[C@H]1c2c(cc(OC)cc2OC)CCN1Cc1ccccc1
InChIInChI=1S/C23H29NO4/c1-4-5-13-28-23(25)22-21-18(14-19(26-2)15-20(21)27-3)11-12-24(22)16-17-9-7-6-8-10-17/h6-10,14-15,22H,4-5,11-13,16H2,1-3H3/t22-/m1/s1
InChIKeyXLZQLNYDGYJTCV-JOCHJYFZSA-N
XLogP4.15
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl (1R)-2-benzyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate
CID 71204712
ethyl 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 70023419
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
CID 97063553
butyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate
CID 14230559
N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
CID 93148347
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
butyl 4-(4-methoxyphenyl)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate
CID 54391802
ethyl 1-[(4-methoxyphenyl)methyl]-4-oxopiperidine-2-carboxylate
CID 70117021
methyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 166719002
N-[(1R)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-2-phenylacetamide
CID 93151353
2-benzyl-6,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline
CID 3725456

Frequently Asked Questions

What is the IUPAC name of butyl (1R)-2-benzyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of butyl (1R)-2-benzyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 101157458) is butyl (1R)-2-benzyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for butyl (1R)-2-benzyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for butyl (1R)-2-benzyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate is CCCCOC(=O)[C@H]1c2c(cc(OC)cc2OC)CCN1Cc1ccccc1.
What is the InChIKey of butyl (1R)-2-benzyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is XLZQLNYDGYJTCV-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H29NO4/c1-4-5-13-28-23(25)22-21-18(14-19(26-2)15-20(21)27-3)11-12-24(22)16-17-9-7-6-8-10-17/h6-10,14-15,22H,4-5,11-13,16H2,1-3H3/t22-/m1/s1.
What are the key properties of butyl (1R)-2-benzyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate?
butyl (1R)-2-benzyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1R)-2-benzyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 101157458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).