(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[2-(dimethylamino)ethyl]butanamide

C29H38FN3O3 — CID 92988418

IUPAC(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[2-(dimethylamino)ethyl]butanamide
SMILESCC[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NCCN(C)C
InChIInChI=1S/C29H38FN3O3/c1-4-26(28(34)31-16-18-32(2)3)36-24-14-11-20-15-17-33(29(35)22-7-5-6-8-22)27(25(20)19-24)21-9-12-23(30)13-10-21/h9-14,19,22,26-27H,4-8,15-18H2,1-3H3,(H,31,34)/t26-,27+/m1/s1
InChIKeyXQNSEQJYWDSLLU-SXOMAYOGSA-N
MW495.64 g/mol
LogP4.33
Rot. Bonds9

About (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[2-(dimethylamino)ethyl]butanamide

(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[2-(dimethylamino)ethyl]butanamide (PubChem CID 92988418) has the molecular formula C29H38FN3O3 and a molecular weight of 495.64 g/mol. Its IUPAC name is (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[2-(dimethylamino)ethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[2-(dimethylamino)ethyl]butanamide
PubChem CID92988418
Molecular FormulaC29H38FN3O3
Molecular Weight495.64 g/mol
Exact Mass495.29
IUPAC Name(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[2-(dimethylamino)ethyl]butanamide
SMILESCC[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NCCN(C)C
InChIInChI=1S/C29H38FN3O3/c1-4-26(28(34)31-16-18-32(2)3)36-24-14-11-20-15-17-33(29(35)22-7-5-6-8-22)27(25(20)19-24)21-9-12-23(30)13-10-21/h9-14,19,22,26-27H,4-8,15-18H2,1-3H3,(H,31,34)/t26-,27+/m1/s1
InChIKeyXQNSEQJYWDSLLU-SXOMAYOGSA-N
XLogP4.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 93291725
(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-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide
CID 93335410
(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-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93291709
2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide
CID 42860205
2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 46058026
(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
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]butanamide
CID 46057673
2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide
CID 42859876
2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)butanamide
CID 42859990
(2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide
CID 93335060

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[2-(dimethylamino)ethyl]butanamide?
The IUPAC name of (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[2-(dimethylamino)ethyl]butanamide (CID 92988418) is (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[2-(dimethylamino)ethyl]butanamide.
What is the SMILES notation for (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[2-(dimethylamino)ethyl]butanamide?
The canonical SMILES for (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[2-(dimethylamino)ethyl]butanamide is CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NCCN(C)C.
What is the InChIKey of (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[2-(dimethylamino)ethyl]butanamide?
The InChIKey is XQNSEQJYWDSLLU-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H38FN3O3/c1-4-26(28(34)31-16-18-32(2)3)36-24-14-11-20-15-17-33(29(35)22-7-5-6-8-22)27(25(20)19-24)21-9-12-23(30)13-10-21/h9-14,19,22,26-27H,4-8,15-18H2,1-3H3,(H,31,34)/t26-,27+/m1/s1.
What are the key properties of (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[2-(dimethylamino)ethyl]butanamide?
(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[2-(dimethylamino)ethyl]butanamide has a molecular weight of 495.64 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[2-(dimethylamino)ethyl]butanamide is sourced from PubChem (CID 92988418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).