2-(6-methyl-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol

C29H35N3O2 — CID 22960565

IUPAC2-(6-methyl-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCc1ccc(N2CCc3cc(O)ccc3C2Cc2ccc(OCCN3CCCCC3)cc2)cn1
InChIInChI=1S/C29H35N3O2/c1-22-5-8-25(21-30-22)32-16-13-24-20-26(33)9-12-28(24)29(32)19-23-6-10-27(11-7-23)34-18-17-31-14-3-2-4-15-31/h5-12,20-21,29,33H,2-4,13-19H2,1H3
InChIKeyWJVWLSGXYDBXPP-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.31
Rot. Bonds7

About 2-(6-methyl-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol

2-(6-methyl-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 22960565) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-(6-methyl-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-(6-methyl-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID22960565
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name2-(6-methyl-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCc1ccc(N2CCc3cc(O)ccc3C2Cc2ccc(OCCN3CCCCC3)cc2)cn1
InChIInChI=1S/C29H35N3O2/c1-22-5-8-25(21-30-22)32-16-13-24-20-26(33)9-12-28(24)29(32)19-23-6-10-27(11-7-23)34-18-17-31-14-3-2-4-15-31/h5-12,20-21,29,33H,2-4,13-19H2,1H3
InChIKeyWJVWLSGXYDBXPP-UHFFFAOYSA-N
XLogP5.31
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-(6-methyl-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol (CID 22960565) is 2-(6-methyl-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-(6-methyl-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-(6-methyl-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol is Cc1ccc(N2CCc3cc(O)ccc3C2Cc2ccc(OCCN3CCCCC3)cc2)cn1.
What is the InChIKey of 2-(6-methyl-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is WJVWLSGXYDBXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-22-5-8-25(21-30-22)32-16-13-24-20-26(33)9-12-28(24)29(32)19-23-6-10-27(11-7-23)34-18-17-31-14-3-2-4-15-31/h5-12,20-21,29,33H,2-4,13-19H2,1H3.
What are the key properties of 2-(6-methyl-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
2-(6-methyl-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 457.62 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 22960565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).