1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]butan-1-one;1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]propan-1-one;3-(4-amino-2-methylquinolin-5-yl)oxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-4-methylcyclohexane-1-carboxamide;2-(4-amino-2-methylquinolin-5-yl)oxy-N-propan-2-ylacetamide;bis(1-(4-amino-2-methylquinolin-5-yl)oxy-2,2,5-trimethylhexan-3-one);heptakis(carbon dioxide)

C140H177N17O28 — CID 157068986

IUPAC1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]butan-1-one;1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]propan-1-one;3-(4-amino-2-methylquinolin-5-yl)oxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-4-methylcyclohexane-1-carboxamide;2-(4-amino-2-methylquinolin-5-yl)oxy-N-propan-2-ylacetamide;bis(1-(4-amino-2-methylquinolin-5-yl)oxy-2,2,5-trimethylhexan-3-one);heptakis(carbon dioxide)
SMILESCCC(=O)C1CCC(Oc2cccc3nc(C)cc(N)c23)CC1.CCCC(=O)C1CCC(Oc2cccc3nc(C)cc(N)c23)CC1.Cc1cc(N)c2c(OCC(=O)NC(C)C)cccc2n1.Cc1cc(N)c2c(OCC(C)(C)C(=O)CC(C)C)cccc2n1.Cc1cc(N)c2c(OCC(C)(C)C(=O)CC(C)C)cccc2n1.Cc1cc(N)c2c(OCC(C)(C)C(=O)N3CCCC3)cccc2n1.Cc1cc(N)c2c(OCC(C)(C)NC(=O)C3CCC(C)CC3)cccc2n1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C22H31N3O2.C20H26N2O2.C19H25N3O2.C19H24N2O2.2C19H26N2O2.C15H19N3O2.7CO2/c1-14-8-10-16(11-9-14)21(26)25-22(3,4)13-27-19-7-5-6-18-20(19)17(23)12-15(2)24-18;1-3-5-18(23)14-8-10-15(11-9-14)24-19-7-4-6-17-20(19)16(21)12-13(2)22-17;1-13-11-14(20)17-15(21-13)7-6-8-16(17)24-12-19(2,3)18(23)22-9-4-5-10-22;1-3-17(22)13-7-9-14(10-8-13)23-18-6-4-5-16-19(18)15(20)11-12(2)21-16;2*1-12(2)9-17(22)19(4,5)11-23-16-8-6-7-15-18(16)14(20)10-13(3)21-15;1-9(2)17-14(19)8-20-13-6-4-5-12-15(13)11(16)7-10(3)18-12;7*2-1-3/h5-7,12,14,16H,8-11,13H2,1-4H3,(H2,23,24)(H,25,26);4,6-7,12,14-15H,3,5,8-11H2,1-2H3,(H2,21,22);6-8,11H,4-5,9-10,12H2,1-3H3,(H2,20,21);4-6,11,13-14H,3,7-10H2,1-2H3,(H2,20,21);2*6-8,10,12H,9,11H2,1-5H3,(H2,20,21);4-7,9H,8H2,1-3H3,(H2,16,18)(H,17,19);;;;;;;
InChIKeyACEYEWZNRQOMKN-UHFFFAOYSA-N
MW2546.05 g/mol
LogP22.09
Rot. Bonds34

About 1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]butan-1-one;1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]propan-1-one;3-(4-amino-2-methylquinolin-5-yl)oxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-4-methylcyclohexane-1-carboxamide;2-(4-amino-2-methylquinolin-5-yl)oxy-N-propan-2-ylacetamide;bis(1-(4-amino-2-methylquinolin-5-yl)oxy-2,2,5-trimethylhexan-3-one);heptakis(carbon dioxide)

1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]butan-1-one;1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]propan-1-one;3-(4-amino-2-methylquinolin-5-yl)oxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-4-methylcyclohexane-1-carboxamide;2-(4-amino-2-methylquinolin-5-yl)oxy-N-propan-2-ylacetamide;bis(1-(4-amino-2-methylquinolin-5-yl)oxy-2,2,5-trimethylhexan-3-one);heptakis(carbon dioxide) (PubChem CID 157068986) has the molecular formula C140H177N17O28 and a molecular weight of 2546.05 g/mol. Its IUPAC name is 1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]butan-1-one;1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]propan-1-one;3-(4-amino-2-methylquinolin-5-yl)oxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-4-methylcyclohexane-1-carboxamide;2-(4-amino-2-methylquinolin-5-yl)oxy-N-propan-2-ylacetamide;bis(1-(4-amino-2-methylquinolin-5-yl)oxy-2,2,5-trimethylhexan-3-one);heptakis(carbon dioxide).

Molecular Properties

Compound Name1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]butan-1-one;1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]propan-1-one;3-(4-amino-2-methylquinolin-5-yl)oxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-4-methylcyclohexane-1-carboxamide;2-(4-amino-2-methylquinolin-5-yl)oxy-N-propan-2-ylacetamide;bis(1-(4-amino-2-methylquinolin-5-yl)oxy-2,2,5-trimethylhexan-3-one);heptakis(carbon dioxide)
PubChem CID157068986
Molecular FormulaC140H177N17O28
Molecular Weight2546.05 g/mol
Exact Mass2544.29
IUPAC Name1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]butan-1-one;1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]propan-1-one;3-(4-amino-2-methylquinolin-5-yl)oxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-4-methylcyclohexane-1-carboxamide;2-(4-amino-2-methylquinolin-5-yl)oxy-N-propan-2-ylacetamide;bis(1-(4-amino-2-methylquinolin-5-yl)oxy-2,2,5-trimethylhexan-3-one);heptakis(carbon dioxide)
SMILESCCC(=O)C1CCC(Oc2cccc3nc(C)cc(N)c23)CC1.CCCC(=O)C1CCC(Oc2cccc3nc(C)cc(N)c23)CC1.Cc1cc(N)c2c(OCC(=O)NC(C)C)cccc2n1.Cc1cc(N)c2c(OCC(C)(C)C(=O)CC(C)C)cccc2n1.Cc1cc(N)c2c(OCC(C)(C)C(=O)CC(C)C)cccc2n1.Cc1cc(N)c2c(OCC(C)(C)C(=O)N3CCCC3)cccc2n1.Cc1cc(N)c2c(OCC(C)(C)NC(=O)C3CCC(C)CC3)cccc2n1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C22H31N3O2.C20H26N2O2.C19H25N3O2.C19H24N2O2.2C19H26N2O2.C15H19N3O2.7CO2/c1-14-8-10-16(11-9-14)21(26)25-22(3,4)13-27-19-7-5-6-18-20(19)17(23)12-15(2)24-18;1-3-5-18(23)14-8-10-15(11-9-14)24-19-7-4-6-17-20(19)16(21)12-13(2)22-17;1-13-11-14(20)17-15(21-13)7-6-8-16(17)24-12-19(2,3)18(23)22-9-4-5-10-22;1-3-17(22)13-7-9-14(10-8-13)23-18-6-4-5-16-19(18)15(20)11-12(2)21-16;2*1-12(2)9-17(22)19(4,5)11-23-16-8-6-7-15-18(16)14(20)10-13(3)21-15;1-9(2)17-14(19)8-20-13-6-4-5-12-15(13)11(16)7-10(3)18-12;7*2-1-3/h5-7,12,14,16H,8-11,13H2,1-4H3,(H2,23,24)(H,25,26);4,6-7,12,14-15H,3,5,8-11H2,1-2H3,(H2,21,22);6-8,11H,4-5,9-10,12H2,1-3H3,(H2,20,21);4-6,11,13-14H,3,7-10H2,1-2H3,(H2,20,21);2*6-8,10,12H,9,11H2,1-5H3,(H2,20,21);4-7,9H,8H2,1-3H3,(H2,16,18)(H,17,19);;;;;;;
InChIKeyACEYEWZNRQOMKN-UHFFFAOYSA-N
XLogP22.09
TPSA722.75 Ų
H-Bond Donors9
H-Bond Acceptors42
Rotatable Bonds34
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002546.05
LogP ≤ 522.09
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1042

Analyze 1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]butan-1-one;1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]propan-1-one;3-(4-amino-2-methylquinolin-5-yl)oxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-4-methylcyclohexane-1-carboxamide;2-(4-amino-2-methylquinolin-5-yl)oxy-N-propan-2-ylacetamide;bis(1-(4-amino-2-methylquinolin-5-yl)oxy-2,2,5-trimethylhexan-3-one);heptakis(carbon dioxide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]butan-1-one;1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]propan-1-one;3-(4-amino-2-methylquinolin-5-yl)oxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-4-methylcyclohexane-1-carboxamide;2-(4-amino-2-methylquinolin-5-yl)oxy-N-propan-2-ylacetamide;bis(1-(4-amino-2-methylquinolin-5-yl)oxy-2,2,5-trimethylhexan-3-one);heptakis(carbon dioxide)?
The IUPAC name of 1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]butan-1-one;1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]propan-1-one;3-(4-amino-2-methylquinolin-5-yl)oxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-4-methylcyclohexane-1-carboxamide;2-(4-amino-2-methylquinolin-5-yl)oxy-N-propan-2-ylacetamide;bis(1-(4-amino-2-methylquinolin-5-yl)oxy-2,2,5-trimethylhexan-3-one);heptakis(carbon dioxide) (CID 157068986) is 1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]butan-1-one;1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]propan-1-one;3-(4-amino-2-methylquinolin-5-yl)oxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-4-methylcyclohexane-1-carboxamide;2-(4-amino-2-methylquinolin-5-yl)oxy-N-propan-2-ylacetamide;bis(1-(4-amino-2-methylquinolin-5-yl)oxy-2,2,5-trimethylhexan-3-one);heptakis(carbon dioxide).
What is the SMILES notation for 1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]butan-1-one;1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]propan-1-one;3-(4-amino-2-methylquinolin-5-yl)oxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-4-methylcyclohexane-1-carboxamide;2-(4-amino-2-methylquinolin-5-yl)oxy-N-propan-2-ylacetamide;bis(1-(4-amino-2-methylquinolin-5-yl)oxy-2,2,5-trimethylhexan-3-one);heptakis(carbon dioxide)?
The canonical SMILES for 1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]butan-1-one;1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]propan-1-one;3-(4-amino-2-methylquinolin-5-yl)oxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-4-methylcyclohexane-1-carboxamide;2-(4-amino-2-methylquinolin-5-yl)oxy-N-propan-2-ylacetamide;bis(1-(4-amino-2-methylquinolin-5-yl)oxy-2,2,5-trimethylhexan-3-one);heptakis(carbon dioxide) is CCC(=O)C1CCC(Oc2cccc3nc(C)cc(N)c23)CC1.CCCC(=O)C1CCC(Oc2cccc3nc(C)cc(N)c23)CC1.Cc1cc(N)c2c(OCC(=O)NC(C)C)cccc2n1.Cc1cc(N)c2c(OCC(C)(C)C(=O)CC(C)C)cccc2n1.Cc1cc(N)c2c(OCC(C)(C)C(=O)CC(C)C)cccc2n1.Cc1cc(N)c2c(OCC(C)(C)C(=O)N3CCCC3)cccc2n1.Cc1cc(N)c2c(OCC(C)(C)NC(=O)C3CCC(C)CC3)cccc2n1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of 1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]butan-1-one;1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]propan-1-one;3-(4-amino-2-methylquinolin-5-yl)oxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-4-methylcyclohexane-1-carboxamide;2-(4-amino-2-methylquinolin-5-yl)oxy-N-propan-2-ylacetamide;bis(1-(4-amino-2-methylquinolin-5-yl)oxy-2,2,5-trimethylhexan-3-one);heptakis(carbon dioxide)?
The InChIKey is ACEYEWZNRQOMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2.C20H26N2O2.C19H25N3O2.C19H24N2O2.2C19H26N2O2.C15H19N3O2.7CO2/c1-14-8-10-16(11-9-14)21(26)25-22(3,4)13-27-19-7-5-6-18-20(19)17(23)12-15(2)24-18;1-3-5-18(23)14-8-10-15(11-9-14)24-19-7-4-6-17-20(19)16(21)12-13(2)22-17;1-13-11-14(20)17-15(21-13)7-6-8-16(17)24-12-19(2,3)18(23)22-9-4-5-10-22;1-3-17(22)13-7-9-14(10-8-13)23-18-6-4-5-16-19(18)15(20)11-12(2)21-16;2*1-12(2)9-17(22)19(4,5)11-23-16-8-6-7-15-18(16)14(20)10-13(3)21-15;1-9(2)17-14(19)8-20-13-6-4-5-12-15(13)11(16)7-10(3)18-12;7*2-1-3/h5-7,12,14,16H,8-11,13H2,1-4H3,(H2,23,24)(H,25,26);4,6-7,12,14-15H,3,5,8-11H2,1-2H3,(H2,21,22);6-8,11H,4-5,9-10,12H2,1-3H3,(H2,20,21);4-6,11,13-14H,3,7-10H2,1-2H3,(H2,20,21);2*6-8,10,12H,9,11H2,1-5H3,(H2,20,21);4-7,9H,8H2,1-3H3,(H2,16,18)(H,17,19);;;;;;;.
What are the key properties of 1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]butan-1-one;1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]propan-1-one;3-(4-amino-2-methylquinolin-5-yl)oxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-4-methylcyclohexane-1-carboxamide;2-(4-amino-2-methylquinolin-5-yl)oxy-N-propan-2-ylacetamide;bis(1-(4-amino-2-methylquinolin-5-yl)oxy-2,2,5-trimethylhexan-3-one);heptakis(carbon dioxide)?
1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]butan-1-one;1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]propan-1-one;3-(4-amino-2-methylquinolin-5-yl)oxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-4-methylcyclohexane-1-carboxamide;2-(4-amino-2-methylquinolin-5-yl)oxy-N-propan-2-ylacetamide;bis(1-(4-amino-2-methylquinolin-5-yl)oxy-2,2,5-trimethylhexan-3-one);heptakis(carbon dioxide) has a molecular weight of 2546.05 g/mol, XLogP of 22.09, 34 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]butan-1-one;1-[4-(4-amino-2-methylquinolin-5-yl)oxycyclohexyl]propan-1-one;3-(4-amino-2-methylquinolin-5-yl)oxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-4-methylcyclohexane-1-carboxamide;2-(4-amino-2-methylquinolin-5-yl)oxy-N-propan-2-ylacetamide;bis(1-(4-amino-2-methylquinolin-5-yl)oxy-2,2,5-trimethylhexan-3-one);heptakis(carbon dioxide) is sourced from PubChem (CID 157068986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).