(2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide

C28H34N2O3 — CID 93335060

IUPAC(2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)C1CCCC1)CC2
InChIInChI=1S/C28H34N2O3/c1-3-17-29-27(31)25(4-2)33-23-15-14-20-16-18-30(28(32)22-12-8-9-13-22)26(24(20)19-23)21-10-6-5-7-11-21/h3,5-7,10-11,14-15,19,22,25-26H,1,4,8-9,12-13,16-18H2,2H3,(H,29,31)/t25-,26+/m0/s1
InChIKeyBMMZJMGPVRBWAJ-IZZNHLLZSA-N
MW446.59 g/mol
LogP4.81
Rot. Bonds8

About (2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide

(2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide (PubChem CID 93335060) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is (2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide
PubChem CID93335060
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name(2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)C1CCCC1)CC2
InChIInChI=1S/C28H34N2O3/c1-3-17-29-27(31)25(4-2)33-23-15-14-20-16-18-30(28(32)22-12-8-9-13-22)26(24(20)19-23)21-10-6-5-7-11-21/h3,5-7,10-11,14-15,19,22,25-26H,1,4,8-9,12-13,16-18H2,2H3,(H,29,31)/t25-,26+/m0/s1
InChIKeyBMMZJMGPVRBWAJ-IZZNHLLZSA-N
XLogP4.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide
CID 42859876
(2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide
CID 93335679
(2R)-2-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide
CID 93335677
(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide
CID 93336913
(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide
CID 93336147
(2S)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 93291725
(2S)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide
CID 93335410
2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)butanamide
CID 42859990
(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-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 92988416
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide?
The IUPAC name of (2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide (CID 93335060) is (2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide.
What is the SMILES notation for (2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide?
The canonical SMILES for (2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide is C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)C1CCCC1)CC2.
What is the InChIKey of (2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide?
The InChIKey is BMMZJMGPVRBWAJ-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-3-17-29-27(31)25(4-2)33-23-15-14-20-16-18-30(28(32)22-12-8-9-13-22)26(24(20)19-23)21-10-6-5-7-11-21/h3,5-7,10-11,14-15,19,22,25-26H,1,4,8-9,12-13,16-18H2,2H3,(H,29,31)/t25-,26+/m0/s1.
What are the key properties of (2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide?
(2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide has a molecular weight of 446.59 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide is sourced from PubChem (CID 93335060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).