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

C30H31N5O5 — CID 123643501

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

4-[bis(2-hydroxyethyl)amino]-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide (PubChem CID 123643501) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is 4-[bis(2-hydroxyethyl)amino]-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide.

Molecular Properties

• Compound Name: 4-[bis(2-hydroxyethyl)amino]-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide
• PubChem CID: 123643501
• Molecular Formula: C30H31N5O5
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.23
• IUPAC Name: 4-[bis(2-hydroxyethyl)amino]-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide
• SMILES: C#Cc1cccc(Nc2c(C#N)cnc3cc(O[C@H]4CCOC4)c(NC(=O)C=CCN(CCO)CCO)cc23)c1
• InChI: InChI=1S/C30H31N5O5/c1-2-21-5-3-6-23(15-21)33-30-22(18-31)19-32-26-17-28(40-24-8-14-39-20-24)27(16-25(26)30)34-29(38)7-4-9-35(10-12-36)11-13-37/h1,3-7,15-17,19,24,36-37H,8-14,20H2,(H,32,33)(H,34,38)/t24-/m0/s1
• InChIKey: WKBOQACDCLUVRD-DEOSSOPVSA-N
• XLogP: 2.78
• TPSA: 139.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[bis(2-hydroxyethyl)amino]-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide (CID 123643501) is 4-[bis(2-hydroxyethyl)amino]-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide.

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

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

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

The InChIKey is WKBOQACDCLUVRD-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H31N5O5/c1-2-21-5-3-6-23(15-21)33-30-22(18-31)19-32-26-17-28(40-24-8-14-39-20-24)27(16-25(26)30)34-29(38)7-4-9-35(10-12-36)11-13-37/h1,3-7,15-17,19,24,36-37H,8-14,20H2,(H,32,33)(H,34,38)/t24-/m0/s1.

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

4-[bis(2-hydroxyethyl)amino]-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide has a molecular weight of 541.61 g/mol, XLogP of 2.78, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-hydroxyethyl)amino]-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide is sourced from PubChem (CID 123643501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).