cyclohexyl-[6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C37H46N2O3 — CID 69314460

IUPACcyclohexyl-[6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(C1CCCCC1)N1CCc2cc(OCc3ccccc3)ccc2C1Cc1ccc(OCCC2CCCCN2)cc1
InChIInChI=1S/C37H46N2O3/c40-37(30-11-5-2-6-12-30)39-23-20-31-26-34(42-27-29-9-3-1-4-10-29)18-19-35(31)36(39)25-28-14-16-33(17-15-28)41-24-21-32-13-7-8-22-38-32/h1,3-4,9-10,14-19,26,30,32,36,38H,2,5-8,11-13,20-25,27H2
InChIKeyLOFPYGJXFUQZSC-UHFFFAOYSA-N
MW566.79 g/mol
LogP7.43
Rot. Bonds10

About cyclohexyl-[6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

cyclohexyl-[6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 69314460) has the molecular formula C37H46N2O3 and a molecular weight of 566.79 g/mol. Its IUPAC name is cyclohexyl-[6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID69314460
Molecular FormulaC37H46N2O3
Molecular Weight566.79 g/mol
Exact Mass566.35
IUPAC Namecyclohexyl-[6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(C1CCCCC1)N1CCc2cc(OCc3ccccc3)ccc2C1Cc1ccc(OCCC2CCCCN2)cc1
InChIInChI=1S/C37H46N2O3/c40-37(30-11-5-2-6-12-30)39-23-20-31-26-34(42-27-29-9-3-1-4-10-29)18-19-35(31)36(39)25-28-14-16-33(17-15-28)41-24-21-32-13-7-8-22-38-32/h1,3-4,9-10,14-19,26,30,32,36,38H,2,5-8,11-13,20-25,27H2
InChIKeyLOFPYGJXFUQZSC-UHFFFAOYSA-N
XLogP7.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cyclohexyl-[6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Related Compounds

2-(4-fluoro-2-methylphenyl)-6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 23440826
2-methyl-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 69311695
2-[[2-(4-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]acetamide
CID 69317000
2-(3-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 23440810
2-(4-fluorophenyl)-1-[[3-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 69314340
benzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate
CID 86321634
[2-[2-(dimethylamino)pyrimidin-4-yl]-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2,2,2-trifluoroacetate
CID 23440894
2-[2-(4-benzylphenoxy)ethyl]piperidine;hydrochloride
CID 56830376
4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoic acid
CID 94751423
N-[4-[6-methoxy-1-[phenyl-[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]acetamide
CID 139962624
[(3S)-3-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-cyclopropylmethanone
CID 97245302
cyclohexyl-[6-hydroxy-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 18172467

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of cyclohexyl-[6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 69314460) is cyclohexyl-[6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for cyclohexyl-[6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for cyclohexyl-[6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(C1CCCCC1)N1CCc2cc(OCc3ccccc3)ccc2C1Cc1ccc(OCCC2CCCCN2)cc1.
What is the InChIKey of cyclohexyl-[6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is LOFPYGJXFUQZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O3/c40-37(30-11-5-2-6-12-30)39-23-20-31-26-34(42-27-29-9-3-1-4-10-29)18-19-35(31)36(39)25-28-14-16-33(17-15-28)41-24-21-32-13-7-8-22-38-32/h1,3-4,9-10,14-19,26,30,32,36,38H,2,5-8,11-13,20-25,27H2.
What are the key properties of cyclohexyl-[6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
cyclohexyl-[6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 566.79 g/mol, XLogP of 7.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 69314460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).