2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide

C29H36N2O3 — CID 42859876

IUPAC2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide
SMILESCCC(Oc1ccc2c(c1)C(c1ccccc1)N(C(=O)C1CCCC1)CC2)C(=O)NCC1CC1
InChIInChI=1S/C29H36N2O3/c1-2-26(28(32)30-19-20-12-13-20)34-24-15-14-21-16-17-31(29(33)23-10-6-7-11-23)27(25(21)18-24)22-8-4-3-5-9-22/h3-5,8-9,14-15,18,20,23,26-27H,2,6-7,10-13,16-17,19H2,1H3,(H,30,32)
InChIKeyQYJYPYFPFNBOOJ-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.03
Rot. Bonds8

About 2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide

2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide (PubChem CID 42859876) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide.

Molecular Properties

Compound Name2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide
PubChem CID42859876
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide
SMILESCCC(Oc1ccc2c(c1)C(c1ccccc1)N(C(=O)C1CCCC1)CC2)C(=O)NCC1CC1
InChIInChI=1S/C29H36N2O3/c1-2-26(28(32)30-19-20-12-13-20)34-24-15-14-21-16-17-31(29(33)23-10-6-7-11-23)27(25(21)18-24)22-8-4-3-5-9-22/h3-5,8-9,14-15,18,20,23,26-27H,2,6-7,10-13,16-17,19H2,1H3,(H,30,32)
InChIKeyQYJYPYFPFNBOOJ-UHFFFAOYSA-N
XLogP5.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide with MolForge

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Related Compounds

(2S)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide
CID 93335410
(2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide
CID 93335060
(2S)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 93291725
2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)butanamide
CID 42859990
(2R)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 92988416
(2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 98634315
(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-cyclopropylbutanamide
CID 93291717
(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93291591
(2R)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92994576
(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[2-(dimethylamino)ethyl]butanamide
CID 92988418
(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93291709
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 93334019

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide?
The IUPAC name of 2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide (CID 42859876) is 2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide.
What is the SMILES notation for 2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide?
The canonical SMILES for 2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide is CCC(Oc1ccc2c(c1)C(c1ccccc1)N(C(=O)C1CCCC1)CC2)C(=O)NCC1CC1.
What is the InChIKey of 2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide?
The InChIKey is QYJYPYFPFNBOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-2-26(28(32)30-19-20-12-13-20)34-24-15-14-21-16-17-31(29(33)23-10-6-7-11-23)27(25(21)18-24)22-8-4-3-5-9-22/h3-5,8-9,14-15,18,20,23,26-27H,2,6-7,10-13,16-17,19H2,1H3,(H,30,32).
What are the key properties of 2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide?
2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide has a molecular weight of 460.62 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide is sourced from PubChem (CID 42859876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).