4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methylpiperazin-2-ol;4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-2-one;4-[3-[4-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-4-methoxyquinolin-8-yl]benzonitrile;(2S,6R)-4-[(3S,4R)-3-fluoro-1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine;4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholin-3-one

C177H188F3N25O12 — CID 158732676

About 4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methylpiperazin-2-ol;4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-2-one;4-[3-[4-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-4-methoxyquinolin-8-yl]benzonitrile;(2S,6R)-4-[(3S,4R)-3-fluoro-1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine;4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholin-3-one

4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methylpiperazin-2-ol;4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-2-one;4-[3-[4-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-4-methoxyquinolin-8-yl]benzonitrile;(2S,6R)-4-[(3S,4R)-3-fluoro-1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine;4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholin-3-one (PubChem CID 158732676) has the molecular formula C177H188F3N25O12 and a molecular weight of 2914.61 g/mol. Its IUPAC name is 4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methylpiperazin-2-ol;4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-2-one;4-[3-[4-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-4-methoxyquinolin-8-yl]benzonitrile;(2S,6R)-4-[(3S,4R)-3-fluoro-1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine;4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholin-3-one.

Molecular Properties

• Compound Name: 4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methylpiperazin-2-ol;4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-2-one;4-[3-[4-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-4-methoxyquinolin-8-yl]benzonitrile;(2S,6R)-4-[(3S,4R)-3-fluoro-1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine;4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholin-3-one
• PubChem CID: 158732676
• Molecular Formula: C177H188F3N25O12
• Molecular Weight: 2914.61 g/mol
• Exact Mass: 2912.48
• IUPAC Name: 4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methylpiperazin-2-ol;4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-2-one;4-[3-[4-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-4-methoxyquinolin-8-yl]benzonitrile;(2S,6R)-4-[(3S,4R)-3-fluoro-1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine;4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholin-3-one
• SMILES: COc1c(C2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cnc2c(-c3ccc(C#N)cc3)cccc12.COc1c(N2CCC(N3CC(C)C(F)(F)C(C)C3)CC2)cnc2c(-c3ccc(C#N)cc3)cccc12.[C-]#[N+]c1ccc(-c2cccc3c(C4CC4)c(N4CCN(c5ccc(C(C)(C)O)cn5)C(=O)C4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(C4CC4)c(N4CCN(c5ccc(C(C)(C)O)cn5)C(C)(O)C4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(N4CCC(N5CC(C)OC(C)C5=O)CC4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(N4CC[C@@H](N5C[C@@H](C)O[C@@H](C)C5)[C@@H](F)C4)cnc23)cc1
• InChI: InChI=1S/C32H33N5O2.C31H29N5O2.C29H32F2N4O.C29H33N3O2.C28H31FN4O2.C28H30N4O3/c1-31(2,38)23-12-15-28(34-18-23)37-17-16-36(20-32(37,3)39)27-19-35-30-25(21-10-13-24(33-4)14-11-21)6-5-7-26(30)29(27)22-8-9-22;1-31(2,38)22-11-14-27(33-17-22)36-16-15-35(19-28(36)37)26-18-34-30-24(20-9-12-23(32-3)13-10-20)5-4-6-25(30)29(26)21-7-8-21;1-19-17-35(18-20(2)29(19,30)31)23-11-13-34(14-12-23)26-16-33-27-24(5-4-6-25(27)28(26)36-3)22-9-7-21(15-32)8-10-22;1-19-17-32(18-20(2)34-19)24-13-11-23(12-14-24)27-16-31-28-25(5-4-6-26(28)29(27)33-3)22-9-7-21(15-30)8-10-22;1-18-15-33(16-19(2)35-18)25-12-13-32(17-24(25)29)26-14-31-27-22(6-5-7-23(27)28(26)34-4)20-8-10-21(30-3)11-9-20;1-18-17-32(28(33)19(2)35-18)22-12-14-31(15-13-22)25-16-30-26-23(6-5-7-24(26)27(25)34-4)20-8-10-21(29-3)11-9-20/h5-7,10-15,18-19,22,38-39H,8-9,16-17,20H2,1-3H3;4-6,9-14,17-18,21,38H,7-8,15-16,19H2,1-2H3;4-10,16,19-20,23H,11-14,17-18H2,1-3H3;4-10,16,19-20,23-24H,11-14,17-18H2,1-3H3;5-11,14,18-19,24-25H,12-13,15-17H2,1-2,4H3;5-11,16,18-19,22H,12-15,17H2,1-2,4H3/t;;;19-,20+,23?,24?;18-,19+,24-,25+;/m....0./s1
• InChIKey: ILHBYENLLQQVTN-IZLQMJTISA-N
• XLogP: 34.24
• TPSA: 363.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 26
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2914.61
LogP ≤ 5	34.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methylpiperazin-2-ol;4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-2-one;4-[3-[4-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-4-methoxyquinolin-8-yl]benzonitrile;(2S,6R)-4-[(3S,4R)-3-fluoro-1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine;4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholin-3-one?

The IUPAC name of 4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methylpiperazin-2-ol;4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-2-one;4-[3-[4-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-4-methoxyquinolin-8-yl]benzonitrile;(2S,6R)-4-[(3S,4R)-3-fluoro-1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine;4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholin-3-one (CID 158732676) is 4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methylpiperazin-2-ol;4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-2-one;4-[3-[4-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-4-methoxyquinolin-8-yl]benzonitrile;(2S,6R)-4-[(3S,4R)-3-fluoro-1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine;4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholin-3-one.

What is the SMILES notation for 4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methylpiperazin-2-ol;4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-2-one;4-[3-[4-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-4-methoxyquinolin-8-yl]benzonitrile;(2S,6R)-4-[(3S,4R)-3-fluoro-1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine;4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholin-3-one?

The canonical SMILES for 4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methylpiperazin-2-ol;4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-2-one;4-[3-[4-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-4-methoxyquinolin-8-yl]benzonitrile;(2S,6R)-4-[(3S,4R)-3-fluoro-1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine;4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholin-3-one is COc1c(C2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cnc2c(-c3ccc(C#N)cc3)cccc12.COc1c(N2CCC(N3CC(C)C(F)(F)C(C)C3)CC2)cnc2c(-c3ccc(C#N)cc3)cccc12.[C-]#[N+]c1ccc(-c2cccc3c(C4CC4)c(N4CCN(c5ccc(C(C)(C)O)cn5)C(=O)C4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(C4CC4)c(N4CCN(c5ccc(C(C)(C)O)cn5)C(C)(O)C4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(N4CCC(N5CC(C)OC(C)C5=O)CC4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(N4CC[C@@H](N5C[C@@H](C)O[C@@H](C)C5)[C@@H](F)C4)cnc23)cc1.

What is the InChIKey of 4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methylpiperazin-2-ol;4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-2-one;4-[3-[4-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-4-methoxyquinolin-8-yl]benzonitrile;(2S,6R)-4-[(3S,4R)-3-fluoro-1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine;4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholin-3-one?

The InChIKey is ILHBYENLLQQVTN-IZLQMJTISA-N. The full InChI is InChI=1S/C32H33N5O2.C31H29N5O2.C29H32F2N4O.C29H33N3O2.C28H31FN4O2.C28H30N4O3/c1-31(2,38)23-12-15-28(34-18-23)37-17-16-36(20-32(37,3)39)27-19-35-30-25(21-10-13-24(33-4)14-11-21)6-5-7-26(30)29(27)22-8-9-22;1-31(2,38)22-11-14-27(33-17-22)36-16-15-35(19-28(36)37)26-18-34-30-24(20-9-12-23(32-3)13-10-20)5-4-6-25(30)29(26)21-7-8-21;1-19-17-35(18-20(2)29(19,30)31)23-11-13-34(14-12-23)26-16-33-27-24(5-4-6-25(27)28(26)36-3)22-9-7-21(15-32)8-10-22;1-19-17-32(18-20(2)34-19)24-13-11-23(12-14-24)27-16-31-28-25(5-4-6-26(28)29(27)33-3)22-9-7-21(15-30)8-10-22;1-18-15-33(16-19(2)35-18)25-12-13-32(17-24(25)29)26-14-31-27-22(6-5-7-23(27)28(26)34-4)20-8-10-21(30-3)11-9-20;1-18-17-32(28(33)19(2)35-18)22-12-14-31(15-13-22)25-16-30-26-23(6-5-7-24(26)27(25)34-4)20-8-10-21(29-3)11-9-20/h5-7,10-15,18-19,22,38-39H,8-9,16-17,20H2,1-3H3;4-6,9-14,17-18,21,38H,7-8,15-16,19H2,1-2H3;4-10,16,19-20,23H,11-14,17-18H2,1-3H3;4-10,16,19-20,23-24H,11-14,17-18H2,1-3H3;5-11,14,18-19,24-25H,12-13,15-17H2,1-2,4H3;5-11,16,18-19,22H,12-15,17H2,1-2,4H3/t;;;19-,20+,23?,24?;18-,19+,24-,25+;/m....0./s1.

What are the key properties of 4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methylpiperazin-2-ol;4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-2-one;4-[3-[4-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-4-methoxyquinolin-8-yl]benzonitrile;(2S,6R)-4-[(3S,4R)-3-fluoro-1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine;4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholin-3-one?

4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methylpiperazin-2-ol;4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-2-one;4-[3-[4-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-4-methoxyquinolin-8-yl]benzonitrile;(2S,6R)-4-[(3S,4R)-3-fluoro-1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine;4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholin-3-one has a molecular weight of 2914.61 g/mol, XLogP of 34.24, 26 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methylpiperazin-2-ol;4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-2-one;4-[3-[4-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-4-methoxyquinolin-8-yl]benzonitrile;(2S,6R)-4-[(3S,4R)-3-fluoro-1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine;4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholin-3-one is sourced from PubChem (CID 158732676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).