5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide

About 5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide

5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide (PubChem CID 93336074) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is 5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide.

Molecular Properties

Compound Name	5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide
PubChem CID	93336074
Molecular Formula	C29H32N2O5
Molecular Weight	488.58 g/mol
Exact Mass	488.23
IUPAC Name	5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide
SMILES	COCCNC(=O)c1ccc(COc2ccc3c(c2)[C@@H](c2ccc(C)cc2)N(C(=O)C2CC2)CC3)o1
InChI	InChI=1S/C29H32N2O5/c1-19-3-5-21(6-4-19)27-25-17-23(10-9-20(25)13-15-31(27)29(33)22-7-8-22)35-18-24-11-12-26(36-24)28(32)30-14-16-34-2/h3-6,9-12,17,22,27H,7-8,13-16,18H2,1-2H3,(H,30,32)/t27-/m1/s1
InChIKey	MMCNBIZGZGTIQX-HHHXNRCGSA-N
XLogP	4.43
TPSA	81.01 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide?

The IUPAC name of 5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide (CID 93336074) is 5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide.

What is the SMILES notation for 5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide?

The canonical SMILES for 5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide is COCCNC(=O)c1ccc(COc2ccc3c(c2)[C@@H](c2ccc(C)cc2)N(C(=O)C2CC2)CC3)o1.

What is the InChIKey of 5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide?

The InChIKey is MMCNBIZGZGTIQX-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-19-3-5-21(6-4-19)27-25-17-23(10-9-20(25)13-15-31(27)29(33)22-7-8-22)35-18-24-11-12-26(36-24)28(32)30-14-16-34-2/h3-6,9-12,17,22,27H,7-8,13-16,18H2,1-2H3,(H,30,32)/t27-/m1/s1.

What are the key properties of 5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide?

5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide has a molecular weight of 488.58 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide is sourced from PubChem (CID 93336074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).