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

C29H27ClN6O3 — CID 11961295

IUPAC(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CNC
InChIInChI=1S/C29H27ClN6O3/c1-3-38-27-15-24-22(14-25(27)36-28(37)8-6-11-32-2)29(19(16-31)17-34-24)35-20-9-10-26(23(30)13-20)39-18-21-7-4-5-12-33-21/h4-10,12-15,17,32H,3,11,18H2,1-2H3,(H,34,35)(H,36,37)/b8-6+
InChIKeyPBRLDMHPDXNMBV-SOFGYWHQSA-N
MW543.03 g/mol
LogP5.59
Rot. Bonds11

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

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide (PubChem CID 11961295) has the molecular formula C29H27ClN6O3 and a molecular weight of 543.03 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide
PubChem CID11961295
Molecular FormulaC29H27ClN6O3
Molecular Weight543.03 g/mol
Exact Mass542.18
IUPAC Name(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CNC
InChIInChI=1S/C29H27ClN6O3/c1-3-38-27-15-24-22(14-25(27)36-28(37)8-6-11-32-2)29(19(16-31)17-34-24)35-20-9-10-26(23(30)13-20)39-18-21-7-4-5-12-33-21/h4-10,12-15,17,32H,3,11,18H2,1-2H3,(H,34,35)(H,36,37)/b8-6+
InChIKeyPBRLDMHPDXNMBV-SOFGYWHQSA-N
XLogP5.59
TPSA121.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.03
LogP ≤ 55.59
H-Bond Donors ≤ 53
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-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide (CID 11961295) is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CNC.
What is the InChIKey of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide?
The InChIKey is PBRLDMHPDXNMBV-SOFGYWHQSA-N. The full InChI is InChI=1S/C29H27ClN6O3/c1-3-38-27-15-24-22(14-25(27)36-28(37)8-6-11-32-2)29(19(16-31)17-34-24)35-20-9-10-26(23(30)13-20)39-18-21-7-4-5-12-33-21/h4-10,12-15,17,32H,3,11,18H2,1-2H3,(H,34,35)(H,36,37)/b8-6+.
What are the key properties of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide?
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide has a molecular weight of 543.03 g/mol, XLogP of 5.59, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide is sourced from PubChem (CID 11961295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).