(2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

C30H36N2O4 — CID 93334992

IUPAC(2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCC[C@H](Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)CC(C)C)CC2)C(=O)N(C)Cc1ccco1
InChIInChI=1S/C30H36N2O4/c1-5-27(30(34)31(4)20-25-12-9-17-35-25)36-24-14-13-22-15-16-32(28(33)18-21(2)3)29(26(22)19-24)23-10-7-6-8-11-23/h6-14,17,19,21,27,29H,5,15-16,18,20H2,1-4H3/t27-,29+/m0/s1
InChIKeyWHJWRVPBFWNKLK-LMSSTIIKSA-N
MW488.63 g/mol
LogP5.62
Rot. Bonds9

About (2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

(2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (PubChem CID 93334992) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is (2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.

Molecular Properties

Compound Name(2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
PubChem CID93334992
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name(2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCC[C@H](Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)CC(C)C)CC2)C(=O)N(C)Cc1ccco1
InChIInChI=1S/C30H36N2O4/c1-5-27(30(34)31(4)20-25-12-9-17-35-25)36-24-14-13-22-15-16-32(28(33)18-21(2)3)29(26(22)19-24)23-10-7-6-8-11-23/h6-14,17,19,21,27,29H,5,15-16,18,20H2,1-4H3/t27-,29+/m0/s1
InChIKeyWHJWRVPBFWNKLK-LMSSTIIKSA-N
XLogP5.62
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93335744
2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 42860626
(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
(2R)-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 93291779
(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-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 42860502
(2S)-2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 92987805
(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)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylbutanamide
CID 93291829
N-ethyl-N-methyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 46058051
N-ethyl-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 93334985
(2S)-N-(2-methoxyethyl)-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93334108

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The IUPAC name of (2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (CID 93334992) is (2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.
What is the SMILES notation for (2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The canonical SMILES for (2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)CC(C)C)CC2)C(=O)N(C)Cc1ccco1.
What is the InChIKey of (2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The InChIKey is WHJWRVPBFWNKLK-LMSSTIIKSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-5-27(30(34)31(4)20-25-12-9-17-35-25)36-24-14-13-22-15-16-32(28(33)18-21(2)3)29(26(22)19-24)23-10-7-6-8-11-23/h6-14,17,19,21,27,29H,5,15-16,18,20H2,1-4H3/t27-,29+/m0/s1.
What are the key properties of (2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
(2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide has a molecular weight of 488.63 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is sourced from PubChem (CID 93334992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).