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

C31H34N2O3 — CID 93291863

IUPAC(2S)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylpropanamide
SMILESCc1cccc([C@H]2c3cc(O[C@@H](C)C(=O)N(C)Cc4ccccc4)ccc3CCN2C(=O)C2CC2)c1
InChIInChI=1S/C31H34N2O3/c1-21-8-7-11-26(18-21)29-28-19-27(15-14-24(28)16-17-33(29)31(35)25-12-13-25)36-22(2)30(34)32(3)20-23-9-5-4-6-10-23/h4-11,14-15,18-19,22,25,29H,12-13,16-17,20H2,1-3H3/t22-,29-/m0/s1
InChIKeyVYQCMHREEDDXPX-ZTOMLWHTSA-N
MW482.62 g/mol
LogP5.31
Rot. Bonds7

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

(2S)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylpropanamide (PubChem CID 93291863) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylpropanamide
PubChem CID93291863
Molecular FormulaC31H34N2O3
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC Name(2S)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylpropanamide
SMILESCc1cccc([C@H]2c3cc(O[C@@H](C)C(=O)N(C)Cc4ccccc4)ccc3CCN2C(=O)C2CC2)c1
InChIInChI=1S/C31H34N2O3/c1-21-8-7-11-26(18-21)29-28-19-27(15-14-24(28)16-17-33(29)31(35)25-12-13-25)36-22(2)30(34)32(3)20-23-9-5-4-6-10-23/h4-11,14-15,18-19,22,25,29H,12-13,16-17,20H2,1-3H3/t22-,29-/m0/s1
InChIKeyVYQCMHREEDDXPX-ZTOMLWHTSA-N
XLogP5.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide
CID 46058544
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethyl-N-methylpropanamide
CID 46058197
2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylpropanamide
CID 46058234
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide
CID 92994548
(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide
CID 92994547
N-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-1,3-oxazole-4-carboxamide
CID 98422077
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-cyclopropylpropanamide
CID 92994544
(2S)-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide
CID 93335245
(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 93336269
(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
2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide
CID 46064942

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylpropanamide?
The IUPAC name of (2S)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylpropanamide (CID 93291863) is (2S)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylpropanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylpropanamide?
The canonical SMILES for (2S)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylpropanamide is Cc1cccc([C@H]2c3cc(O[C@@H](C)C(=O)N(C)Cc4ccccc4)ccc3CCN2C(=O)C2CC2)c1.
What is the InChIKey of (2S)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylpropanamide?
The InChIKey is VYQCMHREEDDXPX-ZTOMLWHTSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-21-8-7-11-26(18-21)29-28-19-27(15-14-24(28)16-17-33(29)31(35)25-12-13-25)36-22(2)30(34)32(3)20-23-9-5-4-6-10-23/h4-11,14-15,18-19,22,25,29H,12-13,16-17,20H2,1-3H3/t22-,29-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylpropanamide?
(2S)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylpropanamide has a molecular weight of 482.62 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylpropanamide is sourced from PubChem (CID 93291863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).