2-(cyclohexylmethyl)-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinoline;oxalic acid

C25H38N2O5 — CID 68687781

IUPAC2-(cyclohexylmethyl)-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinoline;oxalic acid
SMILESCN1CCCC1CCOc1ccc2c(c1)CN(CC1CCCCC1)CC2.O=C(O)C(=O)O
InChIInChI=1S/C23H36N2O.C2H2O4/c1-24-13-5-8-22(24)12-15-26-23-10-9-20-11-14-25(18-21(20)16-23)17-19-6-3-2-4-7-19;3-1(4)2(5)6/h9-10,16,19,22H,2-8,11-15,17-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyPJANMEBLBTWYTI-UHFFFAOYSA-N
MW446.59 g/mol
LogP3.64
Rot. Bonds6

About 2-(cyclohexylmethyl)-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinoline;oxalic acid

2-(cyclohexylmethyl)-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinoline;oxalic acid (PubChem CID 68687781) has the molecular formula C25H38N2O5 and a molecular weight of 446.59 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinoline;oxalic acid.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinoline;oxalic acid
PubChem CID68687781
Molecular FormulaC25H38N2O5
Molecular Weight446.59 g/mol
Exact Mass446.28
IUPAC Name2-(cyclohexylmethyl)-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinoline;oxalic acid
SMILESCN1CCCC1CCOc1ccc2c(c1)CN(CC1CCCCC1)CC2.O=C(O)C(=O)O
InChIInChI=1S/C23H36N2O.C2H2O4/c1-24-13-5-8-22(24)12-15-26-23-10-9-20-11-14-25(18-21(20)16-23)17-19-6-3-2-4-7-19;3-1(4)2(5)6/h9-10,16,19,22H,2-8,11-15,17-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyPJANMEBLBTWYTI-UHFFFAOYSA-N
XLogP3.64
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(cyclohexylmethyl)-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinoline;oxalic acid 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

2-(cyclohexylmethyl)-7-[3-[(2S)-1-methylpyrrolidin-2-yl]propylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 147852794
2-(cyclohexylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 67454861
3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 58627735
3,4-dihydro-1H-isoquinolin-2-yl-[6-[2-(1-methylpiperidin-2-yl)ethoxy]naphthalen-2-yl]methanone
CID 69073873
6-[2-(1-methylpiperidin-2-yl)ethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 21287501
1-methyl-2-(2-phenoxyethyl)piperidine
CID 23339547
3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
CID 102823660
1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]ethanone
CID 61100979
2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline
CID 75438062
1-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]ethanone
CID 79168162
2-[2-(4-cyclohexyloxyphenoxy)ethyl]-1-methylpyrrolidine
CID 54248259
2-(cyclopentylmethyl)-7-ethyl-3,4-dihydro-1H-isoquinoline
CID 171523042

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinoline;oxalic acid?
The IUPAC name of 2-(cyclohexylmethyl)-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinoline;oxalic acid (CID 68687781) is 2-(cyclohexylmethyl)-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinoline;oxalic acid.
What is the SMILES notation for 2-(cyclohexylmethyl)-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinoline;oxalic acid?
The canonical SMILES for 2-(cyclohexylmethyl)-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinoline;oxalic acid is CN1CCCC1CCOc1ccc2c(c1)CN(CC1CCCCC1)CC2.O=C(O)C(=O)O.
What is the InChIKey of 2-(cyclohexylmethyl)-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinoline;oxalic acid?
The InChIKey is PJANMEBLBTWYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O.C2H2O4/c1-24-13-5-8-22(24)12-15-26-23-10-9-20-11-14-25(18-21(20)16-23)17-19-6-3-2-4-7-19;3-1(4)2(5)6/h9-10,16,19,22H,2-8,11-15,17-18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-(cyclohexylmethyl)-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinoline;oxalic acid?
2-(cyclohexylmethyl)-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinoline;oxalic acid has a molecular weight of 446.59 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinoline;oxalic acid is sourced from PubChem (CID 68687781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).