(4R)-5,8-dimethoxy-2-[3-(1-methylpyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinolin-4-ol

C18H25N3O3 — CID 94541414

IUPAC(4R)-5,8-dimethoxy-2-[3-(1-methylpyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc(OC)c2c1CN(CCCc1cnn(C)c1)C[C@@H]2O
InChIInChI=1S/C18H25N3O3/c1-20-10-13(9-19-20)5-4-8-21-11-14-16(23-2)6-7-17(24-3)18(14)15(22)12-21/h6-7,9-10,15,22H,4-5,8,11-12H2,1-3H3/t15-/m0/s1
InChIKeyLNFAUOFBMAMCQP-HNNXBMFYSA-N
MW331.42 g/mol
LogP1.92
Rot. Bonds6

About (4R)-5,8-dimethoxy-2-[3-(1-methylpyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinolin-4-ol

(4R)-5,8-dimethoxy-2-[3-(1-methylpyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinolin-4-ol (PubChem CID 94541414) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (4R)-5,8-dimethoxy-2-[3-(1-methylpyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinolin-4-ol.

Molecular Properties

Compound Name(4R)-5,8-dimethoxy-2-[3-(1-methylpyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinolin-4-ol
PubChem CID94541414
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(4R)-5,8-dimethoxy-2-[3-(1-methylpyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc(OC)c2c1CN(CCCc1cnn(C)c1)C[C@@H]2O
InChIInChI=1S/C18H25N3O3/c1-20-10-13(9-19-20)5-4-8-21-11-14-16(23-2)6-7-17(24-3)18(14)15(22)12-21/h6-7,9-10,15,22H,4-5,8,11-12H2,1-3H3/t15-/m0/s1
InChIKeyLNFAUOFBMAMCQP-HNNXBMFYSA-N
XLogP1.92
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-5,8-dimethoxy-2-[3-(1-methylpyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinolin-4-ol?
The IUPAC name of (4R)-5,8-dimethoxy-2-[3-(1-methylpyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinolin-4-ol (CID 94541414) is (4R)-5,8-dimethoxy-2-[3-(1-methylpyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinolin-4-ol.
What is the SMILES notation for (4R)-5,8-dimethoxy-2-[3-(1-methylpyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinolin-4-ol?
The canonical SMILES for (4R)-5,8-dimethoxy-2-[3-(1-methylpyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinolin-4-ol is COc1ccc(OC)c2c1CN(CCCc1cnn(C)c1)C[C@@H]2O.
What is the InChIKey of (4R)-5,8-dimethoxy-2-[3-(1-methylpyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinolin-4-ol?
The InChIKey is LNFAUOFBMAMCQP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-20-10-13(9-19-20)5-4-8-21-11-14-16(23-2)6-7-17(24-3)18(14)15(22)12-21/h6-7,9-10,15,22H,4-5,8,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of (4R)-5,8-dimethoxy-2-[3-(1-methylpyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinolin-4-ol?
(4R)-5,8-dimethoxy-2-[3-(1-methylpyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinolin-4-ol has a molecular weight of 331.42 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,8-dimethoxy-2-[3-(1-methylpyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinolin-4-ol is sourced from PubChem (CID 94541414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).