(E)-N-[4-[3-chloro-4-(imidazol-1-ylmethyl)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C28H28ClN7O2 — CID 11398437

IUPAC(E)-N-[4-[3-chloro-4-(imidazol-1-ylmethyl)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(Cn4ccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C28H28ClN7O2/c1-4-38-26-14-24-22(13-25(26)34-27(37)6-5-10-35(2)3)28(20(15-30)16-32-24)33-21-8-7-19(23(29)12-21)17-36-11-9-31-18-36/h5-9,11-14,16,18H,4,10,17H2,1-3H3,(H,32,33)(H,34,37)/b6-5+
InChIKeyQDRWCBFRDFJYSO-AATRIKPKSA-N
MW530.03 g/mol
LogP5.20
Rot. Bonds10

About (E)-N-[4-[3-chloro-4-(imidazol-1-ylmethyl)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-chloro-4-(imidazol-1-ylmethyl)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 11398437) has the molecular formula C28H28ClN7O2 and a molecular weight of 530.03 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-(imidazol-1-ylmethyl)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-chloro-4-(imidazol-1-ylmethyl)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID11398437
Molecular FormulaC28H28ClN7O2
Molecular Weight530.03 g/mol
Exact Mass529.20
IUPAC Name(E)-N-[4-[3-chloro-4-(imidazol-1-ylmethyl)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(Cn4ccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C28H28ClN7O2/c1-4-38-26-14-24-22(13-25(26)34-27(37)6-5-10-35(2)3)28(20(15-30)16-32-24)33-21-8-7-19(23(29)12-21)17-36-11-9-31-18-36/h5-9,11-14,16,18H,4,10,17H2,1-3H3,(H,32,33)(H,34,37)/b6-5+
InChIKeyQDRWCBFRDFJYSO-AATRIKPKSA-N
XLogP5.20
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.03
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-chloro-4-(imidazol-1-ylmethyl)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[3-chloro-4-(imidazol-1-ylmethyl)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 11398437) is (E)-N-[4-[3-chloro-4-(imidazol-1-ylmethyl)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-chloro-4-(imidazol-1-ylmethyl)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[3-chloro-4-(imidazol-1-ylmethyl)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(Cn4ccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[4-[3-chloro-4-(imidazol-1-ylmethyl)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is QDRWCBFRDFJYSO-AATRIKPKSA-N. The full InChI is InChI=1S/C28H28ClN7O2/c1-4-38-26-14-24-22(13-25(26)34-27(37)6-5-10-35(2)3)28(20(15-30)16-32-24)33-21-8-7-19(23(29)12-21)17-36-11-9-31-18-36/h5-9,11-14,16,18H,4,10,17H2,1-3H3,(H,32,33)(H,34,37)/b6-5+.
What are the key properties of (E)-N-[4-[3-chloro-4-(imidazol-1-ylmethyl)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[3-chloro-4-(imidazol-1-ylmethyl)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 530.03 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-chloro-4-(imidazol-1-ylmethyl)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 11398437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).