methyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C20H29N3O6 — CID 97206719

IUPACmethyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)CCCCNC(N)=O
InChIInChI=1S/C20H29N3O6/c1-27-16-10-13-7-9-23(18(24)6-4-5-8-22-20(21)26)15(12-19(25)29-3)14(13)11-17(16)28-2/h10-11,15H,4-9,12H2,1-3H3,(H3,21,22,26)/t15-/m1/s1
InChIKeyKIEYINDUNJIWHC-OAHLLOKOSA-N
MW407.47 g/mol
LogP1.53
Rot. Bonds9

About methyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 97206719) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID97206719
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Namemethyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)CCCCNC(N)=O
InChIInChI=1S/C20H29N3O6/c1-27-16-10-13-7-9-23(18(24)6-4-5-8-22-20(21)26)15(12-19(25)29-3)14(13)11-17(16)28-2/h10-11,15H,4-9,12H2,1-3H3,(H3,21,22,26)/t15-/m1/s1
InChIKeyKIEYINDUNJIWHC-OAHLLOKOSA-N
XLogP1.53
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[3-(ethoxycarbonylamino)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 75389905
methyl 2-[6,7-dimethoxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55429503
methyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 120984783
methyl 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55542318
methyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42895685
methyl 2-[(1R)-2-(3-chlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501761
methyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501745
methyl 2-[2-[2-(benzotriazol-1-yl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55370928
methyl 2-[(1S)-2-(4-ethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501797
methyl 2-[2-(2,5-dichlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330260
methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 7063225
methyl 2-[(1R)-2-[(4-chlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9166517

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 97206719) is methyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)CCCCNC(N)=O.
What is the InChIKey of methyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is KIEYINDUNJIWHC-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-27-16-10-13-7-9-23(18(24)6-4-5-8-22-20(21)26)15(12-19(25)29-3)14(13)11-17(16)28-2/h10-11,15H,4-9,12H2,1-3H3,(H3,21,22,26)/t15-/m1/s1.
What are the key properties of methyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 407.47 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 97206719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).