1-(1-aminopropyl)-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H27N3O3 — CID 42825188

IUPAC1-(1-aminopropyl)-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCNC(=O)N1CCc2cc(OC)c(OC)cc2C1C(N)CC
InChIInChI=1S/C17H27N3O3/c1-5-13(18)16-12-10-15(23-4)14(22-3)9-11(12)7-8-20(16)17(21)19-6-2/h9-10,13,16H,5-8,18H2,1-4H3,(H,19,21)
InChIKeyVVJJZAGKXVCZOS-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.07
Rot. Bonds5

About 1-(1-aminopropyl)-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

1-(1-aminopropyl)-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 42825188) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-(1-aminopropyl)-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-(1-aminopropyl)-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID42825188
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name1-(1-aminopropyl)-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCNC(=O)N1CCc2cc(OC)c(OC)cc2C1C(N)CC
InChIInChI=1S/C17H27N3O3/c1-5-13(18)16-12-10-15(23-4)14(22-3)9-11(12)7-8-20(16)17(21)19-6-2/h9-10,13,16H,5-8,18H2,1-4H3,(H,19,21)
InChIKeyVVJJZAGKXVCZOS-UHFFFAOYSA-N
XLogP2.07
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110307986
N-ethyl-6,7-dimethoxy-1-[(propylcarbamoylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71956443
1-[1-(cyclopentanecarbonylamino)propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42827010
1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylbutan-1-one
CID 46095774
3-amino-1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 143572515
1-[1-[(2-chlorobenzoyl)amino]propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42827007
6,7-dimethoxy-N-phenyl-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110289330
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
(1S)-1-[(1S)-2-carbonochloridoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 101224182
6,7-dimethoxy-1-phenyl-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599232
(1R)-N-benzyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 906733
(1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 101229279

Frequently Asked Questions

What is the IUPAC name of 1-(1-aminopropyl)-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 1-(1-aminopropyl)-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 42825188) is 1-(1-aminopropyl)-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 1-(1-aminopropyl)-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 1-(1-aminopropyl)-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCNC(=O)N1CCc2cc(OC)c(OC)cc2C1C(N)CC.
What is the InChIKey of 1-(1-aminopropyl)-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is VVJJZAGKXVCZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-5-13(18)16-12-10-15(23-4)14(22-3)9-11(12)7-8-20(16)17(21)19-6-2/h9-10,13,16H,5-8,18H2,1-4H3,(H,19,21).
What are the key properties of 1-(1-aminopropyl)-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
1-(1-aminopropyl)-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 321.42 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminopropyl)-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 42825188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).