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

C29H35N3O3 — CID 12992438

IUPAC2-(6-methoxy-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCOc1ccc(N2CCc3cc(O)ccc3C2Cc2ccc(OCCN3CCCCC3)cc2)cn1
InChIInChI=1S/C29H35N3O3/c1-34-29-12-7-24(21-30-29)32-16-13-23-20-25(33)8-11-27(23)28(32)19-22-5-9-26(10-6-22)35-18-17-31-14-3-2-4-15-31/h5-12,20-21,28,33H,2-4,13-19H2,1H3
InChIKeyZUQQQHIQMGONDA-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.01
Rot. Bonds8

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

2-(6-methoxy-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 12992438) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-(6-methoxy-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-(6-methoxy-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID12992438
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name2-(6-methoxy-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCOc1ccc(N2CCc3cc(O)ccc3C2Cc2ccc(OCCN3CCCCC3)cc2)cn1
InChIInChI=1S/C29H35N3O3/c1-34-29-12-7-24(21-30-29)32-16-13-23-20-25(33)8-11-27(23)28(32)19-22-5-9-26(10-6-22)35-18-17-31-14-3-2-4-15-31/h5-12,20-21,28,33H,2-4,13-19H2,1H3
InChIKeyZUQQQHIQMGONDA-UHFFFAOYSA-N
XLogP5.01
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-(6-methoxy-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol (CID 12992438) is 2-(6-methoxy-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-methoxy-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-(6-methoxy-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol is COc1ccc(N2CCc3cc(O)ccc3C2Cc2ccc(OCCN3CCCCC3)cc2)cn1.
What is the InChIKey of 2-(6-methoxy-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is ZUQQQHIQMGONDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-34-29-12-7-24(21-30-29)32-16-13-23-20-25(33)8-11-27(23)28(32)19-22-5-9-26(10-6-22)35-18-17-31-14-3-2-4-15-31/h5-12,20-21,28,33H,2-4,13-19H2,1H3.
What are the key properties of 2-(6-methoxy-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
2-(6-methoxy-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 473.62 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-3-pyridinyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 12992438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).