naphthalen-1-yl-[3-[(4-phenylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C33H27NO2 — CID 70692109

IUPACnaphthalen-1-yl-[3-[(4-phenylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H27NO2/c35-33(32-16-8-14-26-11-6-7-15-31(26)32)34-22-28-13-5-4-12-27(28)21-29(34)23-36-30-19-17-25(18-20-30)24-9-2-1-3-10-24/h1-20,29H,21-23H2
InChIKeyCYSLSCMFHLDXCT-UHFFFAOYSA-N
MW469.58 g/mol
LogP7.15
Rot. Bonds5

About naphthalen-1-yl-[3-[(4-phenylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

naphthalen-1-yl-[3-[(4-phenylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 70692109) has the molecular formula C33H27NO2 and a molecular weight of 469.58 g/mol. Its IUPAC name is naphthalen-1-yl-[3-[(4-phenylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Namenaphthalen-1-yl-[3-[(4-phenylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID70692109
Molecular FormulaC33H27NO2
Molecular Weight469.58 g/mol
Exact Mass469.20
IUPAC Namenaphthalen-1-yl-[3-[(4-phenylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H27NO2/c35-33(32-16-8-14-26-11-6-7-15-31(26)32)34-22-28-13-5-4-12-27(28)21-29(34)23-36-30-19-17-25(18-20-30)24-9-2-1-3-10-24/h1-20,29H,21-23H2
InChIKeyCYSLSCMFHLDXCT-UHFFFAOYSA-N
XLogP7.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-[3-[(4-phenylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of naphthalen-1-yl-[3-[(4-phenylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 70692109) is naphthalen-1-yl-[3-[(4-phenylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for naphthalen-1-yl-[3-[(4-phenylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for naphthalen-1-yl-[3-[(4-phenylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of naphthalen-1-yl-[3-[(4-phenylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is CYSLSCMFHLDXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO2/c35-33(32-16-8-14-26-11-6-7-15-31(26)32)34-22-28-13-5-4-12-27(28)21-29(34)23-36-30-19-17-25(18-20-30)24-9-2-1-3-10-24/h1-20,29H,21-23H2.
What are the key properties of naphthalen-1-yl-[3-[(4-phenylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
naphthalen-1-yl-[3-[(4-phenylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 469.58 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl-[3-[(4-phenylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 70692109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).