(E)-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide

C29H29N5O4 — CID 146255801

About (E)-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide

(E)-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide (PubChem CID 146255801) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is (E)-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide
• PubChem CID: 146255801
• Molecular Formula: C29H29N5O4
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.22
• IUPAC Name: (E)-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide
• SMILES: C#Cc1cccc(Nc2c(C#N)cnc3cc(O[C@H]4CCOC4)c(NC(=O)/C=C/CN(C)[C@H](C)O)cc23)c1
• InChI: InChI=1S/C29H29N5O4/c1-4-20-7-5-8-22(13-20)32-29-21(16-30)17-31-25-15-27(38-23-10-12-37-18-23)26(14-24(25)29)33-28(36)9-6-11-34(3)19(2)35/h1,5-9,13-15,17,19,23,35H,10-12,18H2,2-3H3,(H,31,32)(H,33,36)/b9-6+/t19-,23-/m0/s1
• InChIKey: YDEWYUJHXDLLNZ-MUSUUQTNSA-N
• XLogP: 3.76
• TPSA: 119.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide?

The IUPAC name of (E)-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide (CID 146255801) is (E)-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide.

What is the SMILES notation for (E)-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide?

The canonical SMILES for (E)-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide is C#Cc1cccc(Nc2c(C#N)cnc3cc(O[C@H]4CCOC4)c(NC(=O)/C=C/CN(C)[C@H](C)O)cc23)c1.

What is the InChIKey of (E)-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide?

The InChIKey is YDEWYUJHXDLLNZ-MUSUUQTNSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-4-20-7-5-8-22(13-20)32-29-21(16-30)17-31-25-15-27(38-23-10-12-37-18-23)26(14-24(25)29)33-28(36)9-6-11-34(3)19(2)35/h1,5-9,13-15,17,19,23,35H,10-12,18H2,2-3H3,(H,31,32)(H,33,36)/b9-6+/t19-,23-/m0/s1.

What are the key properties of (E)-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide?

(E)-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide has a molecular weight of 511.58 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide is sourced from PubChem (CID 146255801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).