1-[1-[(2-chlorobenzoyl)amino]propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C25H32ClN3O4 — CID 42827007

IUPAC1-[1-[(2-chlorobenzoyl)amino]propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCNC(=O)N1CCc2cc(OC)c(OC)cc2C1C(CC)NC(=O)c1ccccc1Cl
InChIInChI=1S/C25H32ClN3O4/c1-5-12-27-25(31)29-13-11-16-14-21(32-3)22(33-4)15-18(16)23(29)20(6-2)28-24(30)17-9-7-8-10-19(17)26/h7-10,14-15,20,23H,5-6,11-13H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyCARDDUQHJHLOGV-UHFFFAOYSA-N
MW474.00 g/mol
LogP4.58
Rot. Bonds8

About 1-[1-[(2-chlorobenzoyl)amino]propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

1-[1-[(2-chlorobenzoyl)amino]propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 42827007) has the molecular formula C25H32ClN3O4 and a molecular weight of 474.00 g/mol. Its IUPAC name is 1-[1-[(2-chlorobenzoyl)amino]propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-[1-[(2-chlorobenzoyl)amino]propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID42827007
Molecular FormulaC25H32ClN3O4
Molecular Weight474.00 g/mol
Exact Mass473.21
IUPAC Name1-[1-[(2-chlorobenzoyl)amino]propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCNC(=O)N1CCc2cc(OC)c(OC)cc2C1C(CC)NC(=O)c1ccccc1Cl
InChIInChI=1S/C25H32ClN3O4/c1-5-12-27-25(31)29-13-11-16-14-21(32-3)22(33-4)15-18(16)23(29)20(6-2)28-24(30)17-9-7-8-10-19(17)26/h7-10,14-15,20,23H,5-6,11-13H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyCARDDUQHJHLOGV-UHFFFAOYSA-N
XLogP4.58
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.00
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(2-chlorobenzoyl)amino]propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

1-[1-(cyclopentanecarbonylamino)propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42827010
2-chloro-N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide
CID 24717875
6,7-dimethoxy-1-phenyl-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599232
6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110307986
1-(1-aminopropyl)-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42825188
1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one
CID 92761747
N-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide
CID 93151335
N-[(1R)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-2-phenylacetamide
CID 93151353
N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)propyl]-2-methylpropanamide
CID 42826954
N-[(1R)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-methoxybenzamide
CID 93151357
6,7-dimethoxy-1-[[(4-methylphenyl)sulfonylamino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42825754
N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide
CID 24718041

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorobenzoyl)amino]propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 1-[1-[(2-chlorobenzoyl)amino]propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 42827007) is 1-[1-[(2-chlorobenzoyl)amino]propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 1-[1-[(2-chlorobenzoyl)amino]propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 1-[1-[(2-chlorobenzoyl)amino]propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCCNC(=O)N1CCc2cc(OC)c(OC)cc2C1C(CC)NC(=O)c1ccccc1Cl.
What is the InChIKey of 1-[1-[(2-chlorobenzoyl)amino]propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is CARDDUQHJHLOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O4/c1-5-12-27-25(31)29-13-11-16-14-21(32-3)22(33-4)15-18(16)23(29)20(6-2)28-24(30)17-9-7-8-10-19(17)26/h7-10,14-15,20,23H,5-6,11-13H2,1-4H3,(H,27,31)(H,28,30).
What are the key properties of 1-[1-[(2-chlorobenzoyl)amino]propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
1-[1-[(2-chlorobenzoyl)amino]propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 474.00 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorobenzoyl)amino]propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 42827007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).