(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

C24H26Cl2N2O6 — CID 101224182

IUPAC(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
SMILESCOc1cc2c(cc1OC)[C@@H]([C@@H]1c3cc(OC)c(OC)cc3CCN1C(=O)Cl)N(C(=O)Cl)CC2
InChIInChI=1S/C24H26Cl2N2O6/c1-31-17-9-13-5-7-27(23(25)29)21(15(13)11-19(17)33-3)22-16-12-20(34-4)18(32-2)10-14(16)6-8-28(22)24(26)30/h9-12,21-22H,5-8H2,1-4H3/t21-,22-/m0/s1
InChIKeyGMHFRUDDXLFYEW-VXKWHMMOSA-N
MW509.39 g/mol
LogP4.94
Rot. Bonds5

About (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

(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 (PubChem CID 101224182) has the molecular formula C24H26Cl2N2O6 and a molecular weight of 509.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101224182
Molecular FormulaC24H26Cl2N2O6
Molecular Weight509.39 g/mol
Exact Mass508.12
IUPAC Name(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
SMILESCOc1cc2c(cc1OC)[C@@H]([C@@H]1c3cc(OC)c(OC)cc3CCN1C(=O)Cl)N(C(=O)Cl)CC2
InChIInChI=1S/C24H26Cl2N2O6/c1-31-17-9-13-5-7-27(23(25)29)21(15(13)11-19(17)33-3)22-16-12-20(34-4)18(32-2)10-14(16)6-8-28(22)24(26)30/h9-12,21-22H,5-8H2,1-4H3/t21-,22-/m0/s1
InChIKeyGMHFRUDDXLFYEW-VXKWHMMOSA-N
XLogP4.94
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.39
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 21486964
(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
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-morpholin-4-ylmethanone
CID 4529458
1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylbutan-1-one
CID 46095774
1-[(1R)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 40514092
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
(1-cyclopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(thiolan-2-yl)methanone
CID 136559484
3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazine-2-carboxylic acid
CID 7189584
3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazine-2-carboxylic acid
CID 7189582
methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11847566
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
1-cyclopropyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 14939993

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1OC)[C@@H]([C@@H]1c3cc(OC)c(OC)cc3CCN1C(=O)Cl)N(C(=O)Cl)CC2.
What is the InChIKey of (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?
The InChIKey is GMHFRUDDXLFYEW-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H26Cl2N2O6/c1-31-17-9-13-5-7-27(23(25)29)21(15(13)11-19(17)33-3)22-16-12-20(34-4)18(32-2)10-14(16)6-8-28(22)24(26)30/h9-12,21-22H,5-8H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 509.39 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101224182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).