N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide

C26H33FN2O3 — CID 42826128

IUPACN-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide
SMILESCOc1cc2c(cc1OC)C(C(C)NC(=O)C1CCCC1)N(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C26H33FN2O3/c1-17(28-26(30)19-6-4-5-7-19)25-22-15-24(32-3)23(31-2)14-20(22)12-13-29(25)16-18-8-10-21(27)11-9-18/h8-11,14-15,17,19,25H,4-7,12-13,16H2,1-3H3,(H,28,30)
InChIKeyJVNUAMBGNRYOFB-UHFFFAOYSA-N
MW440.56 g/mol
LogP4.64
Rot. Bonds7

About N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide

N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide (PubChem CID 42826128) has the molecular formula C26H33FN2O3 and a molecular weight of 440.56 g/mol. Its IUPAC name is N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide
PubChem CID42826128
Molecular FormulaC26H33FN2O3
Molecular Weight440.56 g/mol
Exact Mass440.25
IUPAC NameN-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide
SMILESCOc1cc2c(cc1OC)C(C(C)NC(=O)C1CCCC1)N(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C26H33FN2O3/c1-17(28-26(30)19-6-4-5-7-19)25-22-15-24(32-3)23(31-2)14-20(22)12-13-29(25)16-18-8-10-21(27)11-9-18/h8-11,14-15,17,19,25H,4-7,12-13,16H2,1-3H3,(H,28,30)
InChIKeyJVNUAMBGNRYOFB-UHFFFAOYSA-N
XLogP4.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide
CID 46144386
N-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide
CID 93149460
1-tert-butyl-3-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
CID 93149551
N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide
CID 42826127
1-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-propan-2-ylurea
CID 93151432
2-chloro-N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide
CID 24717875
1-tert-butyl-3-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
CID 42826172
N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide
CID 24718023
1-tert-butyl-3-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
CID 93149566
N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide
CID 24718026
N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide
CID 24718041
1-[(1S)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-(4-methylphenyl)urea
CID 93149593

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide?
The IUPAC name of N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide (CID 42826128) is N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide?
The canonical SMILES for N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide is COc1cc2c(cc1OC)C(C(C)NC(=O)C1CCCC1)N(Cc1ccc(F)cc1)CC2.
What is the InChIKey of N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide?
The InChIKey is JVNUAMBGNRYOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O3/c1-17(28-26(30)19-6-4-5-7-19)25-22-15-24(32-3)23(31-2)14-20(22)12-13-29(25)16-18-8-10-21(27)11-9-18/h8-11,14-15,17,19,25H,4-7,12-13,16H2,1-3H3,(H,28,30).
What are the key properties of N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide?
N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide has a molecular weight of 440.56 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide is sourced from PubChem (CID 42826128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).