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

C24H30N2O3 — CID 14577410

IUPAC[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-phenylmethanone
SMILESCOc1ccc(OC)c2c1CCN(CC1CCN(C(=O)c3ccccc3)CC1)C2
InChIInChI=1S/C24H30N2O3/c1-28-22-8-9-23(29-2)21-17-25(13-12-20(21)22)16-18-10-14-26(15-11-18)24(27)19-6-4-3-5-7-19/h3-9,18H,10-17H2,1-2H3
InChIKeyGIPUTWVYOUGUFO-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.61
Rot. Bonds5

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

[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-phenylmethanone (PubChem CID 14577410) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-phenylmethanone
PubChem CID14577410
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-phenylmethanone
SMILESCOc1ccc(OC)c2c1CCN(CC1CCN(C(=O)c3ccccc3)CC1)C2
InChIInChI=1S/C24H30N2O3/c1-28-22-8-9-23(29-2)21-17-25(13-12-20(21)22)16-18-10-14-26(15-11-18)24(27)19-6-4-3-5-7-19/h3-9,18H,10-17H2,1-2H3
InChIKeyGIPUTWVYOUGUFO-UHFFFAOYSA-N
XLogP3.61
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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]-phenylmethanone?
The IUPAC name of [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-phenylmethanone (CID 14577410) is [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-phenylmethanone is COc1ccc(OC)c2c1CCN(CC1CCN(C(=O)c3ccccc3)CC1)C2.
What is the InChIKey of [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-phenylmethanone?
The InChIKey is GIPUTWVYOUGUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-28-22-8-9-23(29-2)21-17-25(13-12-20(21)22)16-18-10-14-26(15-11-18)24(27)19-6-4-3-5-7-19/h3-9,18H,10-17H2,1-2H3.
What are the key properties of [4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-phenylmethanone?
[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-phenylmethanone has a molecular weight of 394.52 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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]-phenylmethanone is sourced from PubChem (CID 14577410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).