(E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

About (E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 89496189) has the molecular formula C34H31ClN6O4 and a molecular weight of 623.11 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name	(E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID	89496189
Molecular Formula	C34H31ClN6O4
Molecular Weight	623.11 g/mol
Exact Mass	622.21
IUPAC Name	(E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILES	CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4C#N)c(Cl)c3)c(C#N)cnc2cc1O[C@H]1CCOC1
InChI	InChI=1S/C34H31ClN6O4/c1-41(2)12-5-8-33(42)40-30-15-27-29(16-32(30)45-26-11-13-43-21-26)38-19-24(18-37)34(27)39-25-9-10-31(28(35)14-25)44-20-23-7-4-3-6-22(23)17-36/h3-10,14-16,19,26H,11-13,20-21H2,1-2H3,(H,38,39)(H,40,42)/b8-5+/t26-/m0/s1
InChIKey	ZTWVUJJOUVJCAR-ZWDKTXKMSA-N
XLogP	6.18
TPSA	132.53 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	11
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.11
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 89496189) is (E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4C#N)c(Cl)c3)c(C#N)cnc2cc1O[C@H]1CCOC1.

What is the InChIKey of (E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is ZTWVUJJOUVJCAR-ZWDKTXKMSA-N. The full InChI is InChI=1S/C34H31ClN6O4/c1-41(2)12-5-8-33(42)40-30-15-27-29(16-32(30)45-26-11-13-43-21-26)38-19-24(18-37)34(27)39-25-9-10-31(28(35)14-25)44-20-23-7-4-3-6-22(23)17-36/h3-10,14-16,19,26H,11-13,20-21H2,1-2H3,(H,38,39)(H,40,42)/b8-5+/t26-/m0/s1.

What are the key properties of (E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 623.11 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 89496189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).