6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3-cyclopropylphenyl)-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[3-(1,3-oxazol-5-yl)phenyl]quinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinolin-4-amine

C139H133Cl2F6N21O13 — CID 160517825

About 6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3-cyclopropylphenyl)-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[3-(1,3-oxazol-5-yl)phenyl]quinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinolin-4-amine

6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3-cyclopropylphenyl)-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[3-(1,3-oxazol-5-yl)phenyl]quinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinolin-4-amine (PubChem CID 160517825) has the molecular formula C139H133Cl2F6N21O13 and a molecular weight of 2490.62 g/mol. Its IUPAC name is 6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3-cyclopropylphenyl)-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[3-(1,3-oxazol-5-yl)phenyl]quinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinolin-4-amine.

Molecular Properties

• Compound Name: 6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3-cyclopropylphenyl)-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[3-(1,3-oxazol-5-yl)phenyl]quinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinolin-4-amine
• PubChem CID: 160517825
• Molecular Formula: C139H133Cl2F6N21O13
• Molecular Weight: 2490.62 g/mol
• Exact Mass: 2487.97
• IUPAC Name: 6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3-cyclopropylphenyl)-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[3-(1,3-oxazol-5-yl)phenyl]quinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinolin-4-amine
• SMILES: [C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=C)C=C)CC3)cc2c1Nc1ccc(C(F)(F)F)cc1.[C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=C)C=C)CC3)cc2c1Nc1ccc(Cl)c(CO)c1.[C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=C)C=C)CC3)cc2c1Nc1ccc(OC(F)(F)F)c(Cl)c1.[C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=C)C=C)CC3)cc2c1Nc1cccc(-c2cnco2)c1.[C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=C)C=C)CC3)cc2c1Nc1cccc(C2CC2)c1
• InChI: InChI=1S/C29H27N5O3.C29H30N4O2.C27H24ClF3N4O3.C27H27ClN4O3.C27H25F3N4O2/c1-5-19(2)34-11-9-22(10-12-34)37-27-14-23-24(15-26(27)35-4)32-16-25(30-3)29(23)33-21-8-6-7-20(13-21)28-17-31-18-36-28;1-5-19(2)33-13-11-23(12-14-33)35-28-16-24-25(17-27(28)34-4)31-18-26(30-3)29(24)32-22-8-6-7-21(15-22)20-9-10-20;1-5-16(2)35-10-8-18(9-11-35)37-25-13-19-21(14-24(25)36-4)33-15-22(32-3)26(19)34-17-6-7-23(20(28)12-17)38-27(29,30)31;1-5-17(2)32-10-8-20(9-11-32)35-26-13-21-23(14-25(26)34-4)30-15-24(29-3)27(21)31-19-6-7-22(28)18(12-19)16-33;1-5-17(2)34-12-10-20(11-13-34)36-25-14-21-22(15-24(25)35-4)32-16-23(31-3)26(21)33-19-8-6-18(7-9-19)27(28,29)30/h5-8,13-18,22H,1-2,9-12H2,4H3,(H,32,33);5-8,15-18,20,23H,1-2,9-14H2,4H3,(H,31,32);5-7,12-15,18H,1-2,8-11H2,4H3,(H,33,34);5-7,12-15,20,33H,1-2,8-11,16H2,4H3,(H,30,31);5-9,14-16,20H,1-2,10-13H2,4H3,(H,32,33)
• InChIKey: QTWRTCSPWAGVRC-UHFFFAOYSA-N
• XLogP: 34.65
• TPSA: 310.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 39
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2490.62
LogP ≤ 5	34.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3-cyclopropylphenyl)-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[3-(1,3-oxazol-5-yl)phenyl]quinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinolin-4-amine?

The IUPAC name of 6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3-cyclopropylphenyl)-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[3-(1,3-oxazol-5-yl)phenyl]quinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinolin-4-amine (CID 160517825) is 6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3-cyclopropylphenyl)-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[3-(1,3-oxazol-5-yl)phenyl]quinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinolin-4-amine.

What is the SMILES notation for 6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3-cyclopropylphenyl)-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[3-(1,3-oxazol-5-yl)phenyl]quinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinolin-4-amine?

The canonical SMILES for 6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3-cyclopropylphenyl)-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[3-(1,3-oxazol-5-yl)phenyl]quinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinolin-4-amine is [C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=C)C=C)CC3)cc2c1Nc1ccc(C(F)(F)F)cc1.[C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=C)C=C)CC3)cc2c1Nc1ccc(Cl)c(CO)c1.[C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=C)C=C)CC3)cc2c1Nc1ccc(OC(F)(F)F)c(Cl)c1.[C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=C)C=C)CC3)cc2c1Nc1cccc(-c2cnco2)c1.[C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=C)C=C)CC3)cc2c1Nc1cccc(C2CC2)c1.

What is the InChIKey of 6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3-cyclopropylphenyl)-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[3-(1,3-oxazol-5-yl)phenyl]quinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinolin-4-amine?

The InChIKey is QTWRTCSPWAGVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3.C29H30N4O2.C27H24ClF3N4O3.C27H27ClN4O3.C27H25F3N4O2/c1-5-19(2)34-11-9-22(10-12-34)37-27-14-23-24(15-26(27)35-4)32-16-25(30-3)29(23)33-21-8-6-7-20(13-21)28-17-31-18-36-28;1-5-19(2)33-13-11-23(12-14-33)35-28-16-24-25(17-27(28)34-4)31-18-26(30-3)29(24)32-22-8-6-7-21(15-22)20-9-10-20;1-5-16(2)35-10-8-18(9-11-35)37-25-13-19-21(14-24(25)36-4)33-15-22(32-3)26(19)34-17-6-7-23(20(28)12-17)38-27(29,30)31;1-5-17(2)32-10-8-20(9-11-32)35-26-13-21-23(14-25(26)34-4)30-15-24(29-3)27(21)31-19-6-7-22(28)18(12-19)16-33;1-5-17(2)34-12-10-20(11-13-34)36-25-14-21-22(15-24(25)35-4)32-16-23(31-3)26(21)33-19-8-6-18(7-9-19)27(28,29)30/h5-8,13-18,22H,1-2,9-12H2,4H3,(H,32,33);5-8,15-18,20,23H,1-2,9-14H2,4H3,(H,31,32);5-7,12-15,18H,1-2,8-11H2,4H3,(H,33,34);5-7,12-15,20,33H,1-2,8-11,16H2,4H3,(H,30,31);5-9,14-16,20H,1-2,10-13H2,4H3,(H,32,33).

What are the key properties of 6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3-cyclopropylphenyl)-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[3-(1,3-oxazol-5-yl)phenyl]quinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinolin-4-amine?

6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3-cyclopropylphenyl)-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[3-(1,3-oxazol-5-yl)phenyl]quinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinolin-4-amine has a molecular weight of 2490.62 g/mol, XLogP of 34.65, 39 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3-cyclopropylphenyl)-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[3-(1,3-oxazol-5-yl)phenyl]quinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinolin-4-amine is sourced from PubChem (CID 160517825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).