N-[4-[6-methoxy-1-[phenyl-[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]acetamide

C38H43N3O3 — CID 139962624

IUPACN-[4-[6-methoxy-1-[phenyl-[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]acetamide
SMILESCOc1ccc2c(c1)CCN(c1ccc(NC(C)=O)cc1)C2C(c1ccccc1)c1ccc(OCCC2CCCCN2)cc1
InChIInChI=1S/C38H43N3O3/c1-27(42)40-32-13-15-33(16-14-32)41-24-21-30-26-35(43-2)19-20-36(30)38(41)37(28-8-4-3-5-9-28)29-11-17-34(18-12-29)44-25-22-31-10-6-7-23-39-31/h3-5,8-9,11-20,26,31,37-39H,6-7,10,21-25H2,1-2H3,(H,40,42)
InChIKeyBWNLPLISJRVREZ-UHFFFAOYSA-N
MW589.78 g/mol
LogP7.50
Rot. Bonds10

About N-[4-[6-methoxy-1-[phenyl-[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]acetamide

N-[4-[6-methoxy-1-[phenyl-[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]acetamide (PubChem CID 139962624) has the molecular formula C38H43N3O3 and a molecular weight of 589.78 g/mol. Its IUPAC name is N-[4-[6-methoxy-1-[phenyl-[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[6-methoxy-1-[phenyl-[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]acetamide
PubChem CID139962624
Molecular FormulaC38H43N3O3
Molecular Weight589.78 g/mol
Exact Mass589.33
IUPAC NameN-[4-[6-methoxy-1-[phenyl-[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]acetamide
SMILESCOc1ccc2c(c1)CCN(c1ccc(NC(C)=O)cc1)C2C(c1ccccc1)c1ccc(OCCC2CCCCN2)cc1
InChIInChI=1S/C38H43N3O3/c1-27(42)40-32-13-15-33(16-14-32)41-24-21-30-26-35(43-2)19-20-36(30)38(41)37(28-8-4-3-5-9-28)29-11-17-34(18-12-29)44-25-22-31-10-6-7-23-39-31/h3-5,8-9,11-20,26,31,37-39H,6-7,10,21-25H2,1-2H3,(H,40,42)
InChIKeyBWNLPLISJRVREZ-UHFFFAOYSA-N
XLogP7.50
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-6-methoxy-1-[phenyl(2-piperidin-2-ylethoxy)methyl]-3,4-dihydro-1H-isoquinoline
CID 70019575
2-[[2-(4-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]acetamide
CID 69317000
cyclohexyl-[6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 69314460
4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoic acid
CID 94751423
1-[4-[2-[(2R)-piperidin-2-yl]ethoxy]phenyl]ethanone
CID 86320597
2-methyl-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 69311695
2-(4-fluorophenyl)-1-[[3-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 69314340
2-[2-(3-methoxyphenyl)propyl]piperidine
CID 105493505
methyl 3-[2-[(2R)-piperidin-2-yl]ethoxy]benzoate
CID 86321177
2-(4-fluoro-2-methylphenyl)-6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 23440826
1-(4-methoxyphenyl)-3-(2-piperidin-2-ylethyl)urea
CID 24703297
[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

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-methoxy-1-[phenyl-[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[6-methoxy-1-[phenyl-[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]acetamide (CID 139962624) is N-[4-[6-methoxy-1-[phenyl-[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[6-methoxy-1-[phenyl-[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[6-methoxy-1-[phenyl-[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]acetamide is COc1ccc2c(c1)CCN(c1ccc(NC(C)=O)cc1)C2C(c1ccccc1)c1ccc(OCCC2CCCCN2)cc1.
What is the InChIKey of N-[4-[6-methoxy-1-[phenyl-[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]acetamide?
The InChIKey is BWNLPLISJRVREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O3/c1-27(42)40-32-13-15-33(16-14-32)41-24-21-30-26-35(43-2)19-20-36(30)38(41)37(28-8-4-3-5-9-28)29-11-17-34(18-12-29)44-25-22-31-10-6-7-23-39-31/h3-5,8-9,11-20,26,31,37-39H,6-7,10,21-25H2,1-2H3,(H,40,42).
What are the key properties of N-[4-[6-methoxy-1-[phenyl-[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]acetamide?
N-[4-[6-methoxy-1-[phenyl-[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]acetamide has a molecular weight of 589.78 g/mol, XLogP of 7.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-methoxy-1-[phenyl-[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]acetamide is sourced from PubChem (CID 139962624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).