(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide

C26H32N2O3 — CID 92994548

IUPAC(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@H](c1cccc(C)c1)N(C(=O)C1CC1)CC2
InChIInChI=1S/C26H32N2O3/c1-4-13-27-25(29)18(3)31-22-11-10-19-12-14-28(26(30)20-8-9-20)24(23(19)16-22)21-7-5-6-17(2)15-21/h5-7,10-11,15-16,18,20,24H,4,8-9,12-14H2,1-3H3,(H,27,29)/t18-,24-/m0/s1
InChIKeyHRVNHNQNEMNECM-UUOWRZLLSA-N
MW420.55 g/mol
LogP4.17
Rot. Bonds7

About (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide

(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide (PubChem CID 92994548) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide
PubChem CID92994548
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@H](c1cccc(C)c1)N(C(=O)C1CC1)CC2
InChIInChI=1S/C26H32N2O3/c1-4-13-27-25(29)18(3)31-22-11-10-19-12-14-28(26(30)20-8-9-20)24(23(19)16-22)21-7-5-6-17(2)15-21/h5-7,10-11,15-16,18,20,24H,4,8-9,12-14H2,1-3H3,(H,27,29)/t18-,24-/m0/s1
InChIKeyHRVNHNQNEMNECM-UUOWRZLLSA-N
XLogP4.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide
CID 92994547
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-cyclopropylpropanamide
CID 92994544
(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide
CID 92994464
2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide
CID 42859987
2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide
CID 46064942
2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide
CID 42866808
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
CID 93291538
(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide
CID 93336913
(2R)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92994576
N-benzyl-2-[[2-(cyclopropanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 42859846
(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
CID 92994448
(2S)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylpropanamide
CID 93291863

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide (CID 92994548) is (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide is CCCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@H](c1cccc(C)c1)N(C(=O)C1CC1)CC2.
What is the InChIKey of (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide?
The InChIKey is HRVNHNQNEMNECM-UUOWRZLLSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-4-13-27-25(29)18(3)31-22-11-10-19-12-14-28(26(30)20-8-9-20)24(23(19)16-22)21-7-5-6-17(2)15-21/h5-7,10-11,15-16,18,20,24H,4,8-9,12-14H2,1-3H3,(H,27,29)/t18-,24-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide?
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide has a molecular weight of 420.55 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide is sourced from PubChem (CID 92994548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).