6-chloro-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-4-(3-hydroxypropyl)-2H-isoquinolin-3-one;1-chloro-2H-isoquinolin-3-one;1-chloro-3-methoxyisoquinoline;1-chloro-3-prop-2-enoxyisoquinoline;1-chloro-4-prop-2-enyl-2H-isoquinolin-3-one;3-methoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate

C87H74Cl6N8O11 — CID 158519620

IUPAC6-chloro-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-4-(3-hydroxypropyl)-2H-isoquinolin-3-one;1-chloro-2H-isoquinolin-3-one;1-chloro-3-methoxyisoquinoline;1-chloro-3-prop-2-enoxyisoquinoline;1-chloro-4-prop-2-enyl-2H-isoquinolin-3-one;3-methoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate
SMILESC=CCOc1cc2ccccc2c(Cl)n1.C=CCc1c(=O)[nH]c(Cl)c2ccccc12.COC(=O)c1ccccc1CC#N.COc1cc2ccccc2c(=O)[nH]1.COc1cc2ccccc2c(Cl)n1.Clc1nc2c(c3ccccc13)CCCO2.O=c1[nH]c(Cl)c2ccccc2c1CCCO.O=c1cc2ccccc2c(Cl)[nH]1
InChIInChI=1S/C12H12ClNO2.3C12H10ClNO.C10H8ClNO.2C10H9NO2.C9H6ClNO/c13-11-9-5-2-1-4-8(9)10(6-3-7-15)12(16)14-11;13-11-9-5-2-1-4-8(9)10-6-3-7-15-12(10)14-11;1-2-7-15-11-8-9-5-3-4-6-10(9)12(13)14-11;1-2-5-10-8-6-3-4-7-9(8)11(13)14-12(10)15;1-13-9-6-7-4-2-3-5-8(7)10(11)12-9;1-13-9-6-7-4-2-3-5-8(7)10(12)11-9;1-13-10(12)9-5-3-2-4-8(9)6-7-11;10-9-7-4-2-1-3-6(7)5-8(12)11-9/h1-2,4-5,15H,3,6-7H2,(H,14,16);1-2,4-5H,3,6-7H2;2-6,8H,1,7H2;2-4,6-7H,1,5H2,(H,14,15);2-6H,1H3;2-6H,1H3,(H,11,12);2-5H,6H2,1H3;1-5H,(H,11,12)
InChIKeyHMBCIZWVOWFDRP-UHFFFAOYSA-N
MW1620.31 g/mol
LogP19.84
Rot. Bonds12

About 6-chloro-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-4-(3-hydroxypropyl)-2H-isoquinolin-3-one;1-chloro-2H-isoquinolin-3-one;1-chloro-3-methoxyisoquinoline;1-chloro-3-prop-2-enoxyisoquinoline;1-chloro-4-prop-2-enyl-2H-isoquinolin-3-one;3-methoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate

6-chloro-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-4-(3-hydroxypropyl)-2H-isoquinolin-3-one;1-chloro-2H-isoquinolin-3-one;1-chloro-3-methoxyisoquinoline;1-chloro-3-prop-2-enoxyisoquinoline;1-chloro-4-prop-2-enyl-2H-isoquinolin-3-one;3-methoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate (PubChem CID 158519620) has the molecular formula C87H74Cl6N8O11 and a molecular weight of 1620.31 g/mol. Its IUPAC name is 6-chloro-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-4-(3-hydroxypropyl)-2H-isoquinolin-3-one;1-chloro-2H-isoquinolin-3-one;1-chloro-3-methoxyisoquinoline;1-chloro-3-prop-2-enoxyisoquinoline;1-chloro-4-prop-2-enyl-2H-isoquinolin-3-one;3-methoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate.

Molecular Properties

Compound Name6-chloro-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-4-(3-hydroxypropyl)-2H-isoquinolin-3-one;1-chloro-2H-isoquinolin-3-one;1-chloro-3-methoxyisoquinoline;1-chloro-3-prop-2-enoxyisoquinoline;1-chloro-4-prop-2-enyl-2H-isoquinolin-3-one;3-methoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate
PubChem CID158519620
Molecular FormulaC87H74Cl6N8O11
Molecular Weight1620.31 g/mol
Exact Mass1616.36
IUPAC Name6-chloro-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-4-(3-hydroxypropyl)-2H-isoquinolin-3-one;1-chloro-2H-isoquinolin-3-one;1-chloro-3-methoxyisoquinoline;1-chloro-3-prop-2-enoxyisoquinoline;1-chloro-4-prop-2-enyl-2H-isoquinolin-3-one;3-methoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate
SMILESC=CCOc1cc2ccccc2c(Cl)n1.C=CCc1c(=O)[nH]c(Cl)c2ccccc12.COC(=O)c1ccccc1CC#N.COc1cc2ccccc2c(=O)[nH]1.COc1cc2ccccc2c(Cl)n1.Clc1nc2c(c3ccccc13)CCCO2.O=c1[nH]c(Cl)c2ccccc2c1CCCO.O=c1cc2ccccc2c(Cl)[nH]1
InChIInChI=1S/C12H12ClNO2.3C12H10ClNO.C10H8ClNO.2C10H9NO2.C9H6ClNO/c13-11-9-5-2-1-4-8(9)10(6-3-7-15)12(16)14-11;13-11-9-5-2-1-4-8(9)10-6-3-7-15-12(10)14-11;1-2-7-15-11-8-9-5-3-4-6-10(9)12(13)14-11;1-2-5-10-8-6-3-4-7-9(8)11(13)14-12(10)15;1-13-9-6-7-4-2-3-5-8(7)10(11)12-9;1-13-9-6-7-4-2-3-5-8(7)10(12)11-9;1-13-10(12)9-5-3-2-4-8(9)6-7-11;10-9-7-4-2-1-3-6(7)5-8(12)11-9/h1-2,4-5,15H,3,6-7H2,(H,14,16);1-2,4-5H,3,6-7H2;2-6,8H,1,7H2;2-4,6-7H,1,5H2,(H,14,15);2-6H,1H3;2-6H,1H3,(H,11,12);2-5H,6H2,1H3;1-5H,(H,11,12)
InChIKeyHMBCIZWVOWFDRP-UHFFFAOYSA-N
XLogP19.84
TPSA277.35 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001620.31
LogP ≤ 519.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 6-chloro-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-4-(3-hydroxypropyl)-2H-isoquinolin-3-one;1-chloro-2H-isoquinolin-3-one;1-chloro-3-methoxyisoquinoline;1-chloro-3-prop-2-enoxyisoquinoline;1-chloro-4-prop-2-enyl-2H-isoquinolin-3-one;3-methoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-3-ethoxyisoquinoline;3-ethoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate
CID 161277361
methyl 2-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-methoxyphenoxy]methyl]benzoate
CID 67793482
methyl 2-chloro-3-prop-2-enylbenzoate
CID 174461758
methyl 3-(cyanomethyl)-1H-indole-7-carboxylate
CID 909098
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(cyanomethyl)benzoate
CID 135890278
CID 159707309
CID 159707309
methyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate
CID 18378569
methyl 6-oxo-1,2,3,4,5,7-hexahydroazepino[3,2-c]quinoline-8-carboxylate
CID 58199972
methyl 1,8-dimethoxy-4-prop-2-enoxynaphthalene-2-carboxylate
CID 10924646
methyl 6-chloro-5-methyl-2-prop-2-enylpyridine-3-carboxylate
CID 135150551
methyl 11,16-dioxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate
CID 102098677
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-4-(3-hydroxypropyl)-2H-isoquinolin-3-one;1-chloro-2H-isoquinolin-3-one;1-chloro-3-methoxyisoquinoline;1-chloro-3-prop-2-enoxyisoquinoline;1-chloro-4-prop-2-enyl-2H-isoquinolin-3-one;3-methoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate?
The IUPAC name of 6-chloro-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-4-(3-hydroxypropyl)-2H-isoquinolin-3-one;1-chloro-2H-isoquinolin-3-one;1-chloro-3-methoxyisoquinoline;1-chloro-3-prop-2-enoxyisoquinoline;1-chloro-4-prop-2-enyl-2H-isoquinolin-3-one;3-methoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate (CID 158519620) is 6-chloro-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-4-(3-hydroxypropyl)-2H-isoquinolin-3-one;1-chloro-2H-isoquinolin-3-one;1-chloro-3-methoxyisoquinoline;1-chloro-3-prop-2-enoxyisoquinoline;1-chloro-4-prop-2-enyl-2H-isoquinolin-3-one;3-methoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate.
What is the SMILES notation for 6-chloro-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-4-(3-hydroxypropyl)-2H-isoquinolin-3-one;1-chloro-2H-isoquinolin-3-one;1-chloro-3-methoxyisoquinoline;1-chloro-3-prop-2-enoxyisoquinoline;1-chloro-4-prop-2-enyl-2H-isoquinolin-3-one;3-methoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate?
The canonical SMILES for 6-chloro-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-4-(3-hydroxypropyl)-2H-isoquinolin-3-one;1-chloro-2H-isoquinolin-3-one;1-chloro-3-methoxyisoquinoline;1-chloro-3-prop-2-enoxyisoquinoline;1-chloro-4-prop-2-enyl-2H-isoquinolin-3-one;3-methoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate is C=CCOc1cc2ccccc2c(Cl)n1.C=CCc1c(=O)[nH]c(Cl)c2ccccc12.COC(=O)c1ccccc1CC#N.COc1cc2ccccc2c(=O)[nH]1.COc1cc2ccccc2c(Cl)n1.Clc1nc2c(c3ccccc13)CCCO2.O=c1[nH]c(Cl)c2ccccc2c1CCCO.O=c1cc2ccccc2c(Cl)[nH]1.
What is the InChIKey of 6-chloro-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-4-(3-hydroxypropyl)-2H-isoquinolin-3-one;1-chloro-2H-isoquinolin-3-one;1-chloro-3-methoxyisoquinoline;1-chloro-3-prop-2-enoxyisoquinoline;1-chloro-4-prop-2-enyl-2H-isoquinolin-3-one;3-methoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate?
The InChIKey is HMBCIZWVOWFDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2.3C12H10ClNO.C10H8ClNO.2C10H9NO2.C9H6ClNO/c13-11-9-5-2-1-4-8(9)10(6-3-7-15)12(16)14-11;13-11-9-5-2-1-4-8(9)10-6-3-7-15-12(10)14-11;1-2-7-15-11-8-9-5-3-4-6-10(9)12(13)14-11;1-2-5-10-8-6-3-4-7-9(8)11(13)14-12(10)15;1-13-9-6-7-4-2-3-5-8(7)10(11)12-9;1-13-9-6-7-4-2-3-5-8(7)10(12)11-9;1-13-10(12)9-5-3-2-4-8(9)6-7-11;10-9-7-4-2-1-3-6(7)5-8(12)11-9/h1-2,4-5,15H,3,6-7H2,(H,14,16);1-2,4-5H,3,6-7H2;2-6,8H,1,7H2;2-4,6-7H,1,5H2,(H,14,15);2-6H,1H3;2-6H,1H3,(H,11,12);2-5H,6H2,1H3;1-5H,(H,11,12).
What are the key properties of 6-chloro-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-4-(3-hydroxypropyl)-2H-isoquinolin-3-one;1-chloro-2H-isoquinolin-3-one;1-chloro-3-methoxyisoquinoline;1-chloro-3-prop-2-enoxyisoquinoline;1-chloro-4-prop-2-enyl-2H-isoquinolin-3-one;3-methoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate?
6-chloro-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-4-(3-hydroxypropyl)-2H-isoquinolin-3-one;1-chloro-2H-isoquinolin-3-one;1-chloro-3-methoxyisoquinoline;1-chloro-3-prop-2-enoxyisoquinoline;1-chloro-4-prop-2-enyl-2H-isoquinolin-3-one;3-methoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate has a molecular weight of 1620.31 g/mol, XLogP of 19.84, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-4-(3-hydroxypropyl)-2H-isoquinolin-3-one;1-chloro-2H-isoquinolin-3-one;1-chloro-3-methoxyisoquinoline;1-chloro-3-prop-2-enoxyisoquinoline;1-chloro-4-prop-2-enyl-2H-isoquinolin-3-one;3-methoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate is sourced from PubChem (CID 158519620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).