[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-ethoxyphenyl)methanone

C26H34N2O4 — CID 10455814

IUPAC[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-ethoxyphenyl)methanone
SMILESCCOc1cccc(C(=O)N2CCC(CN3CCc4c(OC)ccc(OC)c4C3)CC2)c1
InChIInChI=1S/C26H34N2O4/c1-4-32-21-7-5-6-20(16-21)26(29)28-14-10-19(11-15-28)17-27-13-12-22-23(18-27)25(31-3)9-8-24(22)30-2/h5-9,16,19H,4,10-15,17-18H2,1-3H3
InChIKeyUUKBVYPABSDKFF-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.01
Rot. Bonds7

About [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-ethoxyphenyl)methanone

[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-ethoxyphenyl)methanone (PubChem CID 10455814) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-ethoxyphenyl)methanone
PubChem CID10455814
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-ethoxyphenyl)methanone
SMILESCCOc1cccc(C(=O)N2CCC(CN3CCc4c(OC)ccc(OC)c4C3)CC2)c1
InChIInChI=1S/C26H34N2O4/c1-4-32-21-7-5-6-20(16-21)26(29)28-14-10-19(11-15-28)17-27-13-12-22-23(18-27)25(31-3)9-8-24(22)30-2/h5-9,16,19H,4,10-15,17-18H2,1-3H3
InChIKeyUUKBVYPABSDKFF-UHFFFAOYSA-N
XLogP4.01
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-ethoxyphenyl)methanone?
The IUPAC name of [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-ethoxyphenyl)methanone (CID 10455814) is [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-ethoxyphenyl)methanone.
What is the SMILES notation for [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-ethoxyphenyl)methanone?
The canonical SMILES for [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-ethoxyphenyl)methanone is CCOc1cccc(C(=O)N2CCC(CN3CCc4c(OC)ccc(OC)c4C3)CC2)c1.
What is the InChIKey of [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-ethoxyphenyl)methanone?
The InChIKey is UUKBVYPABSDKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-4-32-21-7-5-6-20(16-21)26(29)28-14-10-19(11-15-28)17-27-13-12-22-23(18-27)25(31-3)9-8-24(22)30-2/h5-9,16,19H,4,10-15,17-18H2,1-3H3.
What are the key properties of [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-ethoxyphenyl)methanone?
[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-ethoxyphenyl)methanone has a molecular weight of 438.57 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-ethoxyphenyl)methanone is sourced from PubChem (CID 10455814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).