(E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide

C34H35ClN6O6 — CID 146255799

About (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide

(E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide (PubChem CID 146255799) has the molecular formula C34H35ClN6O6 and a molecular weight of 659.14 g/mol. Its IUPAC name is (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide
• PubChem CID: 146255799
• Molecular Formula: C34H35ClN6O6
• Molecular Weight: 659.14 g/mol
• Exact Mass: 658.23
• IUPAC Name: (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide
• SMILES: C[C@H](O)N(C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1O[C@H]1CCOC1)[C@H](C)O
• InChI: InChI=1S/C34H35ClN6O6/c1-21(42)41(22(2)43)12-5-7-33(44)40-30-15-27-29(16-32(30)47-26-10-13-45-20-26)38-18-23(17-36)34(27)39-24-8-9-31(28(35)14-24)46-19-25-6-3-4-11-37-25/h3-9,11,14-16,18,21-22,26,42-43H,10,12-13,19-20H2,1-2H3,(H,38,39)(H,40,44)/b7-5+/t21-,22-,26-/m0/s1
• InChIKey: FELLWIMQCSRSKY-SXHLRSJXSA-N
• XLogP: 5.12
• TPSA: 162.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.14
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide?

The IUPAC name of (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide (CID 146255799) is (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide.

What is the SMILES notation for (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide?

The canonical SMILES for (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide is C[C@H](O)N(C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1O[C@H]1CCOC1)[C@H](C)O.

What is the InChIKey of (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide?

The InChIKey is FELLWIMQCSRSKY-SXHLRSJXSA-N. The full InChI is InChI=1S/C34H35ClN6O6/c1-21(42)41(22(2)43)12-5-7-33(44)40-30-15-27-29(16-32(30)47-26-10-13-45-20-26)38-18-23(17-36)34(27)39-24-8-9-31(28(35)14-24)46-19-25-6-3-4-11-37-25/h3-9,11,14-16,18,21-22,26,42-43H,10,12-13,19-20H2,1-2H3,(H,38,39)(H,40,44)/b7-5+/t21-,22-,26-/m0/s1.

What are the key properties of (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide?

(E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide has a molecular weight of 659.14 g/mol, XLogP of 5.12, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide is sourced from PubChem (CID 146255799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).