(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone

C26H34N2O3 — CID 24550579

IUPAC(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)c1ccc(CN3CCCCC3)cc1)CC2
InChIInChI=1S/C26H34N2O3/c1-3-30-24-16-22-12-15-28(19-23(22)17-25(24)31-4-2)26(29)21-10-8-20(9-11-21)18-27-13-6-5-7-14-27/h8-11,16-17H,3-7,12-15,18-19H2,1-2H3
InChIKeyBCMDMJOBILTDLP-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.67
Rot. Bonds7

About (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone

(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone (PubChem CID 24550579) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone
PubChem CID24550579
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)c1ccc(CN3CCCCC3)cc1)CC2
InChIInChI=1S/C26H34N2O3/c1-3-30-24-16-22-12-15-28(19-23(22)17-25(24)31-4-2)26(29)21-10-8-20(9-11-21)18-27-13-6-5-7-14-27/h8-11,16-17H,3-7,12-15,18-19H2,1-2H3
InChIKeyBCMDMJOBILTDLP-UHFFFAOYSA-N
XLogP4.67
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-pyridinyl)methanone
CID 41310564
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid
CID 122055916
[4-(aminomethyl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119266159
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 18118711
1-[5-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 8531625
(3,4-diethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323344
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide
CID 16943640
7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 24550582
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
ethyl 2-[5-[4-(piperidin-1-ylmethyl)benzoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]acetate
CID 142706187
3,4,5-triethoxy-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 2945862

Frequently Asked Questions

What is the IUPAC name of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone?
The IUPAC name of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone (CID 24550579) is (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone?
The canonical SMILES for (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone is CCOc1cc2c(cc1OCC)CN(C(=O)c1ccc(CN3CCCCC3)cc1)CC2.
What is the InChIKey of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone?
The InChIKey is BCMDMJOBILTDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-3-30-24-16-22-12-15-28(19-23(22)17-25(24)31-4-2)26(29)21-10-8-20(9-11-21)18-27-13-6-5-7-14-27/h8-11,16-17H,3-7,12-15,18-19H2,1-2H3.
What are the key properties of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone?
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone has a molecular weight of 422.57 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 24550579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).