2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide

C23H30N3O4+ — CID 11938635

IUPAC2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)C[NH+]1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1
InChIInChI=1S/C23H29N3O4/c1-4-11-24-23(28)25-21(27)15-26-12-10-17-13-19(29-2)20(30-3)14-18(17)22(26)16-8-6-5-7-9-16/h5-9,13-14,22H,4,10-12,15H2,1-3H3,(H2,24,25,27,28)/p+1/t22-/m1/s1
InChIKeyCUAPGKGDRYVQJH-JOCHJYFZSA-O
MW412.51 g/mol
LogP1.47
Rot. Bonds7

About 2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide

2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide (PubChem CID 11938635) has the molecular formula C23H30N3O4+ and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide
PubChem CID11938635
Molecular FormulaC23H30N3O4+
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)C[NH+]1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1
InChIInChI=1S/C23H29N3O4/c1-4-11-24-23(28)25-21(27)15-26-12-10-17-13-19(29-2)20(30-3)14-18(17)22(26)16-8-6-5-7-9-16/h5-9,13-14,22H,4,10-12,15H2,1-3H3,(H2,24,25,27,28)/p+1/t22-/m1/s1
InChIKeyCUAPGKGDRYVQJH-JOCHJYFZSA-O
XLogP1.47
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide with MolForge

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Related Compounds

2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide
CID 9288621
2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(propylcarbamoyl)acetamide
CID 55354333
N-benzyl-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
CID 9288728
N-(butylcarbamoyl)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 55411234
6,7-dimethoxy-1-phenyl-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599232
2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide
CID 9288622
methyl 2-[(1S)-6,7-dimethoxy-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 11938340
methyl (3S)-2-[2-oxo-2-(propylcarbamoylamino)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758343
N-(butylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8834075
methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 8847370
N-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
CID 7097141
2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 8790653

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide?
The IUPAC name of 2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide (CID 11938635) is 2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide?
The canonical SMILES for 2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide is CCCNC(=O)NC(=O)C[NH+]1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1.
What is the InChIKey of 2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide?
The InChIKey is CUAPGKGDRYVQJH-JOCHJYFZSA-O. The full InChI is InChI=1S/C23H29N3O4/c1-4-11-24-23(28)25-21(27)15-26-12-10-17-13-19(29-2)20(30-3)14-18(17)22(26)16-8-6-5-7-9-16/h5-9,13-14,22H,4,10-12,15H2,1-3H3,(H2,24,25,27,28)/p+1/t22-/m1/s1.
What are the key properties of 2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide?
2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide has a molecular weight of 412.51 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide is sourced from PubChem (CID 11938635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).