methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;methyl N-[(2R)-1-oxo-1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate;1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

C113H117N23O7 — CID 157077855

About methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;methyl N-[(2R)-1-oxo-1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate;1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;methyl N-[(2R)-1-oxo-1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate;1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 157077855) has the molecular formula C113H117N23O7 and a molecular weight of 1909.33 g/mol. Its IUPAC name is methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;methyl N-[(2R)-1-oxo-1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate;1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;methyl N-[(2R)-1-oxo-1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate;1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 157077855
• Molecular Formula: C113H117N23O7
• Molecular Weight: 1909.33 g/mol
• Exact Mass: 1907.95
• IUPAC Name: methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;methyl N-[(2R)-1-oxo-1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate;1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4ncnc(Nc5ccc(N6CCCCC6)cc5)c4c3)cc2)[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4ncnc(Nc5ccc(N6CCCCC6)cc5)c4c3)cc2)[nH]1)c1ccccc1.COC(=O)N[C@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4ncnc(Nc5ccc(N6CCCCC6)cc5)c4c3)cc2)[nH]1
• InChI: InChI=1S/C42H42N8O3.C37H40N8O3.C34H35N7O/c1-53-42(52)48-38(30-9-4-2-5-10-30)41(51)50-24-8-11-37(50)40-43-26-36(47-40)29-14-12-28(13-15-29)31-16-21-35-34(25-31)39(45-27-44-35)46-32-17-19-33(20-18-32)49-22-6-3-7-23-49;1-24(41-37(47)48-2)36(46)45-20-6-7-33(45)35-38-22-32(43-35)26-10-8-25(9-11-26)27-12-17-31-30(21-27)34(40-23-39-31)42-28-13-15-29(16-14-28)44-18-4-3-5-19-44;1-23(42)41-19-5-6-32(41)34-35-21-31(39-34)25-9-7-24(8-10-25)26-11-16-30-29(20-26)33(37-22-36-30)38-27-12-14-28(15-13-27)40-17-3-2-4-18-40/h2,4-5,9-10,12-21,25-27,37-38H,3,6-8,11,22-24H2,1H3,(H,43,47)(H,48,52)(H,44,45,46);8-17,21-24,33H,3-7,18-20H2,1-2H3,(H,38,43)(H,41,47)(H,39,40,42);7-16,20-22,32H,2-6,17-19H2,1H3,(H,35,39)(H,36,37,38)/t37-,38-;24-,33+;32-/m010/s1
• InChIKey: ADEKSGPKEKRTMI-OLZRUXMVSA-N
• XLogP: 22.11
• TPSA: 346.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1909.33
LogP ≤ 5	22.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;methyl N-[(2R)-1-oxo-1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate;1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;methyl N-[(2R)-1-oxo-1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate;1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 157077855) is methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;methyl N-[(2R)-1-oxo-1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate;1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;methyl N-[(2R)-1-oxo-1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate;1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;methyl N-[(2R)-1-oxo-1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate;1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4ncnc(Nc5ccc(N6CCCCC6)cc5)c4c3)cc2)[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4ncnc(Nc5ccc(N6CCCCC6)cc5)c4c3)cc2)[nH]1)c1ccccc1.COC(=O)N[C@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4ncnc(Nc5ccc(N6CCCCC6)cc5)c4c3)cc2)[nH]1.

What is the InChIKey of methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;methyl N-[(2R)-1-oxo-1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate;1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is ADEKSGPKEKRTMI-OLZRUXMVSA-N. The full InChI is InChI=1S/C42H42N8O3.C37H40N8O3.C34H35N7O/c1-53-42(52)48-38(30-9-4-2-5-10-30)41(51)50-24-8-11-37(50)40-43-26-36(47-40)29-14-12-28(13-15-29)31-16-21-35-34(25-31)39(45-27-44-35)46-32-17-19-33(20-18-32)49-22-6-3-7-23-49;1-24(41-37(47)48-2)36(46)45-20-6-7-33(45)35-38-22-32(43-35)26-10-8-25(9-11-26)27-12-17-31-30(21-27)34(40-23-39-31)42-28-13-15-29(16-14-28)44-18-4-3-5-19-44;1-23(42)41-19-5-6-32(41)34-35-21-31(39-34)25-9-7-24(8-10-25)26-11-16-30-29(20-26)33(37-22-36-30)38-27-12-14-28(15-13-27)40-17-3-2-4-18-40/h2,4-5,9-10,12-21,25-27,37-38H,3,6-8,11,22-24H2,1H3,(H,43,47)(H,48,52)(H,44,45,46);8-17,21-24,33H,3-7,18-20H2,1-2H3,(H,38,43)(H,41,47)(H,39,40,42);7-16,20-22,32H,2-6,17-19H2,1H3,(H,35,39)(H,36,37,38)/t37-,38-;24-,33+;32-/m010/s1.

What are the key properties of methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;methyl N-[(2R)-1-oxo-1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate;1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;methyl N-[(2R)-1-oxo-1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate;1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 1909.33 g/mol, XLogP of 22.11, 23 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;methyl N-[(2R)-1-oxo-1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate;1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 157077855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).