N-cyclopentyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide

C21H30N2O4 — CID 113116381

IUPACN-cyclopentyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCN(C(C)=O)C1CCCC1)CC2
InChIInChI=1S/C21H30N2O4/c1-15(24)23(18-6-4-5-7-18)11-9-21(25)22-10-8-16-12-19(26-2)20(27-3)13-17(16)14-22/h12-13,18H,4-11,14H2,1-3H3
InChIKeyUBWVZTQVLGABDX-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.77
Rot. Bonds6

About N-cyclopentyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide

N-cyclopentyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide (PubChem CID 113116381) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is N-cyclopentyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide
PubChem CID113116381
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC NameN-cyclopentyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCN(C(C)=O)C1CCCC1)CC2
InChIInChI=1S/C21H30N2O4/c1-15(24)23(18-6-4-5-7-18)11-9-21(25)22-10-8-16-12-19(26-2)20(27-3)13-17(16)14-22/h12-13,18H,4-11,14H2,1-3H3
InChIKeyUBWVZTQVLGABDX-UHFFFAOYSA-N
XLogP2.77
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide
CID 113115388
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methoxypropyl)acetamide
CID 113117132
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide
CID 113123798
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylpropan-1-one
CID 57445005
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[3-(dimethylamino)propyl]acetamide
CID 113160838
N-butan-2-yl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 113159083
1-cyclopentyl-3-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine
CID 111759583
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one
CID 68529668
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N,N-dipropylpropanamide
CID 108951388
2-(4-aminopiperidin-1-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 119907485

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide?
The IUPAC name of N-cyclopentyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide (CID 113116381) is N-cyclopentyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide.
What is the SMILES notation for N-cyclopentyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide?
The canonical SMILES for N-cyclopentyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide is COc1cc2c(cc1OC)CN(C(=O)CCN(C(C)=O)C1CCCC1)CC2.
What is the InChIKey of N-cyclopentyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide?
The InChIKey is UBWVZTQVLGABDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15(24)23(18-6-4-5-7-18)11-9-21(25)22-10-8-16-12-19(26-2)20(27-3)13-17(16)14-22/h12-13,18H,4-11,14H2,1-3H3.
What are the key properties of N-cyclopentyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide?
N-cyclopentyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide has a molecular weight of 374.48 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide is sourced from PubChem (CID 113116381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).