(E)-N-[4-[4-[(4-tert-butylphenyl)methoxy]-3-chloroanilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

About (E)-N-[4-[4-[(4-tert-butylphenyl)methoxy]-3-chloroanilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[4-[(4-tert-butylphenyl)methoxy]-3-chloroanilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 89496251) has the molecular formula C37H40ClN5O4 and a molecular weight of 654.21 g/mol. Its IUPAC name is (E)-N-[4-[4-[(4-tert-butylphenyl)methoxy]-3-chloroanilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name	(E)-N-[4-[4-[(4-tert-butylphenyl)methoxy]-3-chloroanilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID	89496251
Molecular Formula	C37H40ClN5O4
Molecular Weight	654.21 g/mol
Exact Mass	653.28
IUPAC Name	(E)-N-[4-[4-[(4-tert-butylphenyl)methoxy]-3-chloroanilino]-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(OCc4ccc(C(C)(C)C)cc4)c(Cl)c3)c(C#N)cnc2cc1O[C@H]1CCOC1
InChI	InChI=1S/C37H40ClN5O4/c1-37(2,3)26-10-8-24(9-11-26)22-46-33-13-12-27(17-30(33)38)41-36-25(20-39)21-40-31-19-34(47-28-14-16-45-23-28)32(18-29(31)36)42-35(44)7-6-15-43(4)5/h6-13,17-19,21,28H,14-16,22-23H2,1-5H3,(H,40,41)(H,42,44)/b7-6+/t28-/m0/s1
InChIKey	SZVAKUNLKNVWEQ-LZLSOFMDSA-N
XLogP	7.60
TPSA	108.74 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.21
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[4-[(4-tert-butylphenyl)methoxy]-3-chloroanilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-[4-[(4-tert-butylphenyl)methoxy]-3-chloroanilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 89496251) is (E)-N-[4-[4-[(4-tert-butylphenyl)methoxy]-3-chloroanilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

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

The canonical SMILES for (E)-N-[4-[4-[(4-tert-butylphenyl)methoxy]-3-chloroanilino]-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(OCc4ccc(C(C)(C)C)cc4)c(Cl)c3)c(C#N)cnc2cc1O[C@H]1CCOC1.

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

The InChIKey is SZVAKUNLKNVWEQ-LZLSOFMDSA-N. The full InChI is InChI=1S/C37H40ClN5O4/c1-37(2,3)26-10-8-24(9-11-26)22-46-33-13-12-27(17-30(33)38)41-36-25(20-39)21-40-31-19-34(47-28-14-16-45-23-28)32(18-29(31)36)42-35(44)7-6-15-43(4)5/h6-13,17-19,21,28H,14-16,22-23H2,1-5H3,(H,40,41)(H,42,44)/b7-6+/t28-/m0/s1.

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

(E)-N-[4-[4-[(4-tert-butylphenyl)methoxy]-3-chloroanilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 654.21 g/mol, XLogP of 7.60, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[4-[(4-tert-butylphenyl)methoxy]-3-chloroanilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 89496251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).