8-(3-chloropropoxy)-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-(3-chloropropoxy)-3,4-dihydro-2H-naphthalen-1-one;6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-naphthalen-1-one

C96H117Cl2N9O12 — CID 161106050

IUPAC8-(3-chloropropoxy)-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-(3-chloropropoxy)-3,4-dihydro-2H-naphthalen-1-one;6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESC[C@@H]1CCCN1CCCOc1ccc2c(c1)CCC1CC(=O)NN=C21.C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCCC2=O.C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCc1cc(=O)[nH]nc1-2.O=C1CCCc2cc(O)ccc21.O=C1CCCc2cc(OCCCCl)ccc21.O=c1cc2c(n[nH]1)-c1ccc(OCCCCl)cc1CC2
InChIInChI=1S/C20H27N3O2.C20H25N3O2.C18H25NO2.C15H15ClN2O2.C13H15ClO2.C10H10O2/c2*1-14-4-2-9-23(14)10-3-11-25-17-7-8-18-15(12-17)5-6-16-13-19(24)21-22-20(16)18;1-14-5-3-10-19(14)11-4-12-21-16-8-9-17-15(13-16)6-2-7-18(17)20;16-6-1-7-20-12-4-5-13-10(8-12)2-3-11-9-14(19)17-18-15(11)13;14-7-2-8-16-11-5-6-12-10(9-11)3-1-4-13(12)15;11-8-4-5-9-7(6-8)2-1-3-10(9)12/h7-8,12,14,16H,2-6,9-11,13H2,1H3,(H,21,24);7-8,12-14H,2-6,9-11H2,1H3,(H,21,24);8-9,13-14H,2-7,10-12H2,1H3;4-5,8-9H,1-3,6-7H2,(H,17,19);5-6,9H,1-4,7-8H2;4-6,11H,1-3H2/t14-,16?;2*14-;;;/m111.../s1
InChIKeyUJBJAGCSGWZYIE-CDCHZNOXSA-N
MW1659.95 g/mol
LogP16.64
Rot. Bonds23

About 8-(3-chloropropoxy)-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-(3-chloropropoxy)-3,4-dihydro-2H-naphthalen-1-one;6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-naphthalen-1-one

8-(3-chloropropoxy)-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-(3-chloropropoxy)-3,4-dihydro-2H-naphthalen-1-one;6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 161106050) has the molecular formula C96H117Cl2N9O12 and a molecular weight of 1659.95 g/mol. Its IUPAC name is 8-(3-chloropropoxy)-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-(3-chloropropoxy)-3,4-dihydro-2H-naphthalen-1-one;6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name8-(3-chloropropoxy)-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-(3-chloropropoxy)-3,4-dihydro-2H-naphthalen-1-one;6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID161106050
Molecular FormulaC96H117Cl2N9O12
Molecular Weight1659.95 g/mol
Exact Mass1657.82
IUPAC Name8-(3-chloropropoxy)-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-(3-chloropropoxy)-3,4-dihydro-2H-naphthalen-1-one;6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESC[C@@H]1CCCN1CCCOc1ccc2c(c1)CCC1CC(=O)NN=C21.C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCCC2=O.C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCc1cc(=O)[nH]nc1-2.O=C1CCCc2cc(O)ccc21.O=C1CCCc2cc(OCCCCl)ccc21.O=c1cc2c(n[nH]1)-c1ccc(OCCCCl)cc1CC2
InChIInChI=1S/C20H27N3O2.C20H25N3O2.C18H25NO2.C15H15ClN2O2.C13H15ClO2.C10H10O2/c2*1-14-4-2-9-23(14)10-3-11-25-17-7-8-18-15(12-17)5-6-16-13-19(24)21-22-20(16)18;1-14-5-3-10-19(14)11-4-12-21-16-8-9-17-15(13-16)6-2-7-18(17)20;16-6-1-7-20-12-4-5-13-10(8-12)2-3-11-9-14(19)17-18-15(11)13;14-7-2-8-16-11-5-6-12-10(9-11)3-1-4-13(12)15;11-8-4-5-9-7(6-8)2-1-3-10(9)12/h7-8,12,14,16H,2-6,9-11,13H2,1H3,(H,21,24);7-8,12-14H,2-6,9-11H2,1H3,(H,21,24);8-9,13-14H,2-7,10-12H2,1H3;4-5,8-9H,1-3,6-7H2,(H,17,19);5-6,9H,1-4,7-8H2;4-6,11H,1-3H2/t14-,16?;2*14-;;;/m111.../s1
InChIKeyUJBJAGCSGWZYIE-CDCHZNOXSA-N
XLogP16.64
TPSA260.27 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001659.95
LogP ≤ 516.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 8-(3-chloropropoxy)-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-(3-chloropropoxy)-3,4-dihydro-2H-naphthalen-1-one;6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-naphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chloropropoxy)-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-(3-chloropropoxy)-3,4-dihydro-2H-naphthalen-1-one;6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 8-(3-chloropropoxy)-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-(3-chloropropoxy)-3,4-dihydro-2H-naphthalen-1-one;6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-naphthalen-1-one (CID 161106050) is 8-(3-chloropropoxy)-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-(3-chloropropoxy)-3,4-dihydro-2H-naphthalen-1-one;6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 8-(3-chloropropoxy)-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-(3-chloropropoxy)-3,4-dihydro-2H-naphthalen-1-one;6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 8-(3-chloropropoxy)-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-(3-chloropropoxy)-3,4-dihydro-2H-naphthalen-1-one;6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-naphthalen-1-one is C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCC1CC(=O)NN=C21.C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCCC2=O.C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCc1cc(=O)[nH]nc1-2.O=C1CCCc2cc(O)ccc21.O=C1CCCc2cc(OCCCCl)ccc21.O=c1cc2c(n[nH]1)-c1ccc(OCCCCl)cc1CC2.
What is the InChIKey of 8-(3-chloropropoxy)-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-(3-chloropropoxy)-3,4-dihydro-2H-naphthalen-1-one;6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is UJBJAGCSGWZYIE-CDCHZNOXSA-N. The full InChI is InChI=1S/C20H27N3O2.C20H25N3O2.C18H25NO2.C15H15ClN2O2.C13H15ClO2.C10H10O2/c2*1-14-4-2-9-23(14)10-3-11-25-17-7-8-18-15(12-17)5-6-16-13-19(24)21-22-20(16)18;1-14-5-3-10-19(14)11-4-12-21-16-8-9-17-15(13-16)6-2-7-18(17)20;16-6-1-7-20-12-4-5-13-10(8-12)2-3-11-9-14(19)17-18-15(11)13;14-7-2-8-16-11-5-6-12-10(9-11)3-1-4-13(12)15;11-8-4-5-9-7(6-8)2-1-3-10(9)12/h7-8,12,14,16H,2-6,9-11,13H2,1H3,(H,21,24);7-8,12-14H,2-6,9-11H2,1H3,(H,21,24);8-9,13-14H,2-7,10-12H2,1H3;4-5,8-9H,1-3,6-7H2,(H,17,19);5-6,9H,1-4,7-8H2;4-6,11H,1-3H2/t14-,16?;2*14-;;;/m111.../s1.
What are the key properties of 8-(3-chloropropoxy)-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-(3-chloropropoxy)-3,4-dihydro-2H-naphthalen-1-one;6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-naphthalen-1-one?
8-(3-chloropropoxy)-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-(3-chloropropoxy)-3,4-dihydro-2H-naphthalen-1-one;6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 1659.95 g/mol, XLogP of 16.64, 23 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloropropoxy)-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-(3-chloropropoxy)-3,4-dihydro-2H-naphthalen-1-one;6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one;8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydro-2H-benzo[h]cinnolin-3-one;6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 161106050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).