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

C29H32N2O4 — CID 46058544

IUPAC2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide
SMILESCc1cccc(C2c3cc(OC(C)C(=O)N(C)Cc4ccco4)ccc3CCN2C(=O)C2CC2)c1
InChIInChI=1S/C29H32N2O4/c1-19-6-4-7-23(16-19)27-26-17-24(12-11-21(26)13-14-31(27)29(33)22-9-10-22)35-20(2)28(32)30(3)18-25-8-5-15-34-25/h4-8,11-12,15-17,20,22,27H,9-10,13-14,18H2,1-3H3
InChIKeyMRBJUQZDTWHOJF-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.90
Rot. Bonds7

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

2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide (PubChem CID 46058544) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide
PubChem CID46058544
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide
SMILESCc1cccc(C2c3cc(OC(C)C(=O)N(C)Cc4ccco4)ccc3CCN2C(=O)C2CC2)c1
InChIInChI=1S/C29H32N2O4/c1-19-6-4-7-23(16-19)27-26-17-24(12-11-21(26)13-14-31(27)29(33)22-9-10-22)35-20(2)28(32)30(3)18-25-8-5-15-34-25/h4-8,11-12,15-17,20,22,27H,9-10,13-14,18H2,1-3H3
InChIKeyMRBJUQZDTWHOJF-UHFFFAOYSA-N
XLogP4.90
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 93336269
(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
(2S)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylpropanamide
CID 93291863
(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 93334833
2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 98424250
(2S)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide
CID 93335155
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethyl-N-methylpropanamide
CID 46058197
(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-propylpropanamide
CID 92994548
2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 93335487
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-cyclopropylpropanamide
CID 92994544
(2R)-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 93291779

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide?
The IUPAC name of 2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide (CID 46058544) is 2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide.
What is the SMILES notation for 2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide?
The canonical SMILES for 2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide is Cc1cccc(C2c3cc(OC(C)C(=O)N(C)Cc4ccco4)ccc3CCN2C(=O)C2CC2)c1.
What is the InChIKey of 2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide?
The InChIKey is MRBJUQZDTWHOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-19-6-4-7-23(16-19)27-26-17-24(12-11-21(26)13-14-31(27)29(33)22-9-10-22)35-20(2)28(32)30(3)18-25-8-5-15-34-25/h4-8,11-12,15-17,20,22,27H,9-10,13-14,18H2,1-3H3.
What are the key properties of 2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide?
2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide has a molecular weight of 472.59 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide is sourced from PubChem (CID 46058544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).