benzoyl chloride;1-chloro-6-methoxyisoquinolin-4-amine;N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide;bis(N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide)

C70H57Cl5N8O8 — CID 157477152

IUPACbenzoyl chloride;1-chloro-6-methoxyisoquinolin-4-amine;N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide;bis(N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide)
SMILESCOc1ccc2c(Cl)ncc(N(C)C(=O)c3ccccc3)c2c1.COc1ccc2c(Cl)ncc(N(C)C(=O)c3ccccc3)c2c1.COc1ccc2c(Cl)ncc(N)c2c1.COc1ccc2c(Cl)ncc(NC(=O)c3ccccc3)c2c1.O=C(Cl)c1ccccc1
InChIInChI=1S/2C18H15ClN2O2.C17H13ClN2O2.C10H9ClN2O.C7H5ClO/c2*1-21(18(22)12-6-4-3-5-7-12)16-11-20-17(19)14-9-8-13(23-2)10-15(14)16;1-22-12-7-8-13-14(9-12)15(10-19-16(13)18)20-17(21)11-5-3-2-4-6-11;1-14-6-2-3-7-8(4-6)9(12)5-13-10(7)11;8-7(9)6-4-2-1-3-5-6/h2*3-11H,1-2H3;2-10H,1H3,(H,20,21);2-5H,12H2,1H3;1-5H
InChIKeyBVSOLEPRQHITFF-UHFFFAOYSA-N
MW1315.54 g/mol
LogP17.04
Rot. Bonds11

About benzoyl chloride;1-chloro-6-methoxyisoquinolin-4-amine;N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide;bis(N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide)

benzoyl chloride;1-chloro-6-methoxyisoquinolin-4-amine;N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide;bis(N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide) (PubChem CID 157477152) has the molecular formula C70H57Cl5N8O8 and a molecular weight of 1315.54 g/mol. Its IUPAC name is benzoyl chloride;1-chloro-6-methoxyisoquinolin-4-amine;N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide;bis(N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide).

Molecular Properties

Compound Namebenzoyl chloride;1-chloro-6-methoxyisoquinolin-4-amine;N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide;bis(N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide)
PubChem CID157477152
Molecular FormulaC70H57Cl5N8O8
Molecular Weight1315.54 g/mol
Exact Mass1312.27
IUPAC Namebenzoyl chloride;1-chloro-6-methoxyisoquinolin-4-amine;N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide;bis(N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide)
SMILESCOc1ccc2c(Cl)ncc(N(C)C(=O)c3ccccc3)c2c1.COc1ccc2c(Cl)ncc(N(C)C(=O)c3ccccc3)c2c1.COc1ccc2c(Cl)ncc(N)c2c1.COc1ccc2c(Cl)ncc(NC(=O)c3ccccc3)c2c1.O=C(Cl)c1ccccc1
InChIInChI=1S/2C18H15ClN2O2.C17H13ClN2O2.C10H9ClN2O.C7H5ClO/c2*1-21(18(22)12-6-4-3-5-7-12)16-11-20-17(19)14-9-8-13(23-2)10-15(14)16;1-22-12-7-8-13-14(9-12)15(10-19-16(13)18)20-17(21)11-5-3-2-4-6-11;1-14-6-2-3-7-8(4-6)9(12)5-13-10(7)11;8-7(9)6-4-2-1-3-5-6/h2*3-11H,1-2H3;2-10H,1H3,(H,20,21);2-5H,12H2,1H3;1-5H
InChIKeyBVSOLEPRQHITFF-UHFFFAOYSA-N
XLogP17.04
TPSA201.29 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001315.54
LogP ≤ 517.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze benzoyl chloride;1-chloro-6-methoxyisoquinolin-4-amine;N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide;bis(N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide) with MolForge

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Related Compounds

1-chloro-4-iodo-6-methoxyisoquinoline;1-chloro-6-methoxyisoquinoline;1-chloro-6-methoxy-4-(trifluoromethyl)isoquinoline;4-iodo-6-methoxy-2H-isoquinolin-1-one;6-methoxy-2H-isoquinolin-1-one
CID 157587650
4-bromo-6-methoxy-2H-isoquinolin-1-one;tert-butyl 4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline);1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;phosphoryl trichloride
CID 160691496
N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide
CID 86717709
N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methyl benzamide
CID 86717710
N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-ethylbenzamide
CID 86717712
4-chloro-6-methoxy-2H-isoquinolin-1-one;bis(1,4-dichloro-6-methoxyisoquinoline);6-methoxy-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide
CID 157407466
1-chloro-6-methoxy-4-(4-methylsulfonylpiperazin-1-yl)isoquinoline;methanesulfonyl chloride;6-methoxy-4-piperidin-1-yl-2H-isoquinolin-1-one
CID 157827164
2-chloro-5H-benzo[c][1,5]naphthyridin-6-one;3-chloro-5H-benzo[c][1,5]naphthyridin-6-one;2-[3-(diethylamino)propylamino]-5H-benzo[c][1,5]naphthyridin-6-one;1,5-dihydrobenzo[c][1,5]naphthyridine-2,6-dione;2-methoxy-5H-benzo[c][1,5]naphthyridin-6-one;8-methoxy-5H-benzo[c][1,5]naphthyridin-6-one;3-methyl-5H-benzo[c][1,5]naphthyridin-6-one;2-phenylmethoxy-5H-benzo[c][1,5]naphthyridin-6-one;2-(2-piperidin-1-ylethylamino)-5H-benzo[c][1,5]naphthyridin-6-one
CID 158186728
4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline);6-methoxy-4-(4-methylpiperazin-1-yl)-2H-isoquinolin-1-one;1-methylpiperazine;phosphoryl trichloride
CID 158235730
4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one
CID 158574627
4-(chloromethyl)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)benzamide;4-ethyl-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)benzamide;4-methoxy-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)benzamide;N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)benzamide;N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)naphthalene-2-carboxamide;N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-2-phenylacetamide
CID 158787339
bis(1-chloro-6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide
CID 158882238

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;1-chloro-6-methoxyisoquinolin-4-amine;N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide;bis(N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide)?
The IUPAC name of benzoyl chloride;1-chloro-6-methoxyisoquinolin-4-amine;N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide;bis(N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide) (CID 157477152) is benzoyl chloride;1-chloro-6-methoxyisoquinolin-4-amine;N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide;bis(N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide).
What is the SMILES notation for benzoyl chloride;1-chloro-6-methoxyisoquinolin-4-amine;N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide;bis(N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide)?
The canonical SMILES for benzoyl chloride;1-chloro-6-methoxyisoquinolin-4-amine;N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide;bis(N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide) is COc1ccc2c(Cl)ncc(N(C)C(=O)c3ccccc3)c2c1.COc1ccc2c(Cl)ncc(N(C)C(=O)c3ccccc3)c2c1.COc1ccc2c(Cl)ncc(N)c2c1.COc1ccc2c(Cl)ncc(NC(=O)c3ccccc3)c2c1.O=C(Cl)c1ccccc1.
What is the InChIKey of benzoyl chloride;1-chloro-6-methoxyisoquinolin-4-amine;N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide;bis(N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide)?
The InChIKey is BVSOLEPRQHITFF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15ClN2O2.C17H13ClN2O2.C10H9ClN2O.C7H5ClO/c2*1-21(18(22)12-6-4-3-5-7-12)16-11-20-17(19)14-9-8-13(23-2)10-15(14)16;1-22-12-7-8-13-14(9-12)15(10-19-16(13)18)20-17(21)11-5-3-2-4-6-11;1-14-6-2-3-7-8(4-6)9(12)5-13-10(7)11;8-7(9)6-4-2-1-3-5-6/h2*3-11H,1-2H3;2-10H,1H3,(H,20,21);2-5H,12H2,1H3;1-5H.
What are the key properties of benzoyl chloride;1-chloro-6-methoxyisoquinolin-4-amine;N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide;bis(N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide)?
benzoyl chloride;1-chloro-6-methoxyisoquinolin-4-amine;N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide;bis(N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide) has a molecular weight of 1315.54 g/mol, XLogP of 17.04, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl chloride;1-chloro-6-methoxyisoquinolin-4-amine;N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide;bis(N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide) is sourced from PubChem (CID 157477152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).