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

C135H129BrCl5N21O13 — CID 159178044

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

N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(2,4-dichlorophenyl)-3-isocyano-7-methoxyquinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]phenyl]methanol (PubChem CID 159178044) has the molecular formula C135H129BrCl5N21O13 and a molecular weight of 2510.82 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(2,4-dichlorophenyl)-3-isocyano-7-methoxyquinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]phenyl]methanol.

Molecular Properties

• Compound Name: N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(2,4-dichlorophenyl)-3-isocyano-7-methoxyquinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]phenyl]methanol
• PubChem CID: 159178044
• Molecular Formula: C135H129BrCl5N21O13
• Molecular Weight: 2510.82 g/mol
• Exact Mass: 2505.77
• IUPAC Name: N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(2,4-dichlorophenyl)-3-isocyano-7-methoxyquinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]phenyl]methanol
• SMILES: [C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=C)C=C)CC3)cc2c1Nc1ccc(Br)c(Cl)c1.[C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=C)C=C)CC3)cc2c1Nc1ccc(Cl)c(-c2cnco2)c1.[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(Cl)cc1Cl.[C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=C)C=C)CC3)cc2c1Nc1cccc(CO)c1
• InChI: InChI=1S/C29H26ClN5O3.C27H27ClN4O3.C27H28N4O3.C26H24BrClN4O2.C26H24Cl2N4O2/c1-5-18(2)35-10-8-20(9-11-35)38-27-13-22-24(14-26(27)36-4)33-15-25(31-3)29(22)34-19-6-7-23(30)21(12-19)28-16-32-17-37-28;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;1-5-18(2)31-11-9-21(10-12-31)34-26-14-22-23(15-25(26)33-4)29-16-24(28-3)27(22)30-20-8-6-7-19(13-20)17-32;1-5-16(2)32-10-8-18(9-11-32)34-25-13-19-22(14-24(25)33-4)30-15-23(29-3)26(19)31-17-6-7-20(27)21(28)12-17;1-5-16(2)32-10-8-18(9-11-32)34-25-13-19-22(14-24(25)33-4)30-15-23(29-3)26(19)31-21-7-6-17(27)12-20(21)28/h5-7,12-17,20H,1-2,8-11H2,4H3,(H,33,34);5-7,12-15,20,33H,1-2,8-11,16H2,4H3,(H,30,31);5-8,13-16,21,32H,1-2,9-12,17H2,4H3,(H,29,30);2*5-7,12-15,18H,1-2,8-11H2,4H3,(H,30,31)
• InChIKey: KMNNKJCJJYAWOS-UHFFFAOYSA-N
• XLogP: 34.07
• TPSA: 321.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 38
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2510.82
LogP ≤ 5	34.07
H-Bond Donors ≤ 5	7
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 N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(2,4-dichlorophenyl)-3-isocyano-7-methoxyquinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]phenyl]methanol?

The IUPAC name of N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(2,4-dichlorophenyl)-3-isocyano-7-methoxyquinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]phenyl]methanol (CID 159178044) is N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(2,4-dichlorophenyl)-3-isocyano-7-methoxyquinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]phenyl]methanol.

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

The canonical SMILES for N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(2,4-dichlorophenyl)-3-isocyano-7-methoxyquinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]phenyl]methanol is [C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=C)C=C)CC3)cc2c1Nc1ccc(Br)c(Cl)c1.[C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=C)C=C)CC3)cc2c1Nc1ccc(Cl)c(-c2cnco2)c1.[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(Cl)cc1Cl.[C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=C)C=C)CC3)cc2c1Nc1cccc(CO)c1.

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

The InChIKey is KMNNKJCJJYAWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O3.C27H27ClN4O3.C27H28N4O3.C26H24BrClN4O2.C26H24Cl2N4O2/c1-5-18(2)35-10-8-20(9-11-35)38-27-13-22-24(14-26(27)36-4)33-15-25(31-3)29(22)34-19-6-7-23(30)21(12-19)28-16-32-17-37-28;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;1-5-18(2)31-11-9-21(10-12-31)34-26-14-22-23(15-25(26)33-4)29-16-24(28-3)27(22)30-20-8-6-7-19(13-20)17-32;1-5-16(2)32-10-8-18(9-11-32)34-25-13-19-22(14-24(25)33-4)30-15-23(29-3)26(19)31-17-6-7-20(27)21(28)12-17;1-5-16(2)32-10-8-18(9-11-32)34-25-13-19-22(14-24(25)33-4)30-15-23(29-3)26(19)31-21-7-6-17(27)12-20(21)28/h5-7,12-17,20H,1-2,8-11H2,4H3,(H,33,34);5-7,12-15,20,33H,1-2,8-11,16H2,4H3,(H,30,31);5-8,13-16,21,32H,1-2,9-12,17H2,4H3,(H,29,30);2*5-7,12-15,18H,1-2,8-11H2,4H3,(H,30,31).

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

N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(2,4-dichlorophenyl)-3-isocyano-7-methoxyquinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]phenyl]methanol has a molecular weight of 2510.82 g/mol, XLogP of 34.07, 38 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-3-isocyano-7-methoxyquinolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(2,4-dichlorophenyl)-3-isocyano-7-methoxyquinolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]-2-chlorophenyl]methanol;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-3-isocyano-7-methoxyquinolin-4-yl]amino]phenyl]methanol is sourced from PubChem (CID 159178044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).