6-methoxy-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline

C29H34N2O2 — CID 3024627

IUPAC6-methoxy-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C29H34N2O2/c1-32-27-14-15-28-24(22-27)16-19-31(25-8-4-2-5-9-25)29(28)23-10-12-26(13-11-23)33-21-20-30-17-6-3-7-18-30/h2,4-5,8-15,22,29H,3,6-7,16-21H2,1H3
InChIKeyITLSLIOXUMKROB-UHFFFAOYSA-N
MW442.60 g/mol
LogP5.71
Rot. Bonds7

About 6-methoxy-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline

6-methoxy-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 3024627) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 6-methoxy-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-methoxy-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline
PubChem CID3024627
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name6-methoxy-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C29H34N2O2/c1-32-27-14-15-28-24(22-27)16-19-31(25-8-4-2-5-9-25)29(28)23-10-12-26(13-11-23)33-21-20-30-17-6-3-7-18-30/h2,4-5,8-15,22,29H,3,6-7,16-21H2,1H3
InChIKeyITLSLIOXUMKROB-UHFFFAOYSA-N
XLogP5.71
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-methoxy-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline (CID 3024627) is 6-methoxy-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-methoxy-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-methoxy-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of 6-methoxy-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is ITLSLIOXUMKROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-32-27-14-15-28-24(22-27)16-19-31(25-8-4-2-5-9-25)29(28)23-10-12-26(13-11-23)33-21-20-30-17-6-3-7-18-30/h2,4-5,8-15,22,29H,3,6-7,16-21H2,1H3.
What are the key properties of 6-methoxy-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline?
6-methoxy-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 442.60 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 3024627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).