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

C30H29ClN6O3 — CID 11238293

IUPAC(E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C30H29ClN6O3/c1-4-39-28-15-25-23(14-26(28)36-29(38)8-6-12-37(2)3)30(21(16-32)18-34-25)35-22-9-10-27(24(31)13-22)40-19-20-7-5-11-33-17-20/h5-11,13-15,17-18H,4,12,19H2,1-3H3,(H,34,35)(H,36,38)/b8-6+
InChIKeyNYRHVFBFQMTSLO-SOFGYWHQSA-N
MW557.05 g/mol
LogP5.93
Rot. Bonds11

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

(E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 11238293) has the molecular formula C30H29ClN6O3 and a molecular weight of 557.05 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID11238293
Molecular FormulaC30H29ClN6O3
Molecular Weight557.05 g/mol
Exact Mass556.20
IUPAC Name(E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C30H29ClN6O3/c1-4-39-28-15-25-23(14-26(28)36-29(38)8-6-12-37(2)3)30(21(16-32)18-34-25)35-22-9-10-27(24(31)13-22)40-19-20-7-5-11-33-17-20/h5-11,13-15,17-18H,4,12,19H2,1-3H3,(H,34,35)(H,36,38)/b8-6+
InChIKeyNYRHVFBFQMTSLO-SOFGYWHQSA-N
XLogP5.93
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.05
LogP ≤ 55.93
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-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 11238293) is (E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is NYRHVFBFQMTSLO-SOFGYWHQSA-N. The full InChI is InChI=1S/C30H29ClN6O3/c1-4-39-28-15-25-23(14-26(28)36-29(38)8-6-12-37(2)3)30(21(16-32)18-34-25)35-22-9-10-27(24(31)13-22)40-19-20-7-5-11-33-17-20/h5-11,13-15,17-18H,4,12,19H2,1-3H3,(H,34,35)(H,36,38)/b8-6+.
What are the key properties of (E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 557.05 g/mol, XLogP of 5.93, 11 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-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 11238293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).