(E)-N-[4-(3-chloro-4-methoxyphenoxy)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide

C30H34ClN5O4 — CID 177179327

IUPAC(E)-N-[4-(3-chloro-4-methoxyphenoxy)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide
SMILESCCOc1cc2nc(CC)c(C#N)c(Oc3ccc(OC)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCN(C)CC1
InChIInChI=1S/C30H34ClN5O4/c1-5-24-22(19-32)30(40-20-9-10-27(38-4)23(31)16-20)21-17-26(28(39-6-2)18-25(21)33-24)34-29(37)8-7-11-36-14-12-35(3)13-15-36/h7-10,16-18H,5-6,11-15H2,1-4H3,(H,34,37)/b8-7+
InChIKeyRGRTUOVSTQYEBO-BQYQJAHWSA-N
MW564.09 g/mol
LogP5.26
Rot. Bonds10

About (E)-N-[4-(3-chloro-4-methoxyphenoxy)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide

(E)-N-[4-(3-chloro-4-methoxyphenoxy)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide (PubChem CID 177179327) has the molecular formula C30H34ClN5O4 and a molecular weight of 564.09 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-methoxyphenoxy)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-methoxyphenoxy)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide
PubChem CID177179327
Molecular FormulaC30H34ClN5O4
Molecular Weight564.09 g/mol
Exact Mass563.23
IUPAC Name(E)-N-[4-(3-chloro-4-methoxyphenoxy)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide
SMILESCCOc1cc2nc(CC)c(C#N)c(Oc3ccc(OC)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCN(C)CC1
InChIInChI=1S/C30H34ClN5O4/c1-5-24-22(19-32)30(40-20-9-10-27(38-4)23(31)16-20)21-17-26(28(39-6-2)18-25(21)33-24)34-29(37)8-7-11-36-14-12-35(3)13-15-36/h7-10,16-18H,5-6,11-15H2,1-4H3,(H,34,37)/b8-7+
InChIKeyRGRTUOVSTQYEBO-BQYQJAHWSA-N
XLogP5.26
TPSA99.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.09
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-(4-methoxy-3-methylphenoxy)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 177179212
(E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide
CID 177179315
(E)-4-amino-N-(4-amino-3-cyano-7-ethoxy-2-ethylquinolin-6-yl)but-2-enamide
CID 177179665
(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[(1-ethylindazol-5-yl)amino]quinolin-6-yl]-4-piperazin-1-ylbut-2-enamide
CID 177179110
6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)phenoxy]-7-ethoxy-2-ethylquinoline-3-carbonitrile
CID 177179378
N-(4-chloro-3-cyano-7-ethoxy-2-ethylquinolin-6-yl)acetamide
CID 177179154
(E)-4-chloro-N-[3-cyano-7-ethoxy-2-ethyl-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinolin-6-yl]but-2-enamide
CID 177179278
(E)-N-[4-[4-[(E)-3-amino-2-(methyliminomethyl)prop-2-enoxy]-3-chloroanilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 177179443
(E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 177179125
N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide
CID 72963993
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]prop-2-enamide
CID 177179623
(E)-N-[4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide
CID 177179634

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-methoxyphenoxy)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-methoxyphenoxy)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide (CID 177179327) is (E)-N-[4-(3-chloro-4-methoxyphenoxy)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-methoxyphenoxy)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-methoxyphenoxy)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide is CCOc1cc2nc(CC)c(C#N)c(Oc3ccc(OC)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCN(C)CC1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-methoxyphenoxy)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
The InChIKey is RGRTUOVSTQYEBO-BQYQJAHWSA-N. The full InChI is InChI=1S/C30H34ClN5O4/c1-5-24-22(19-32)30(40-20-9-10-27(38-4)23(31)16-20)21-17-26(28(39-6-2)18-25(21)33-24)34-29(37)8-7-11-36-14-12-35(3)13-15-36/h7-10,16-18H,5-6,11-15H2,1-4H3,(H,34,37)/b8-7+.
What are the key properties of (E)-N-[4-(3-chloro-4-methoxyphenoxy)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
(E)-N-[4-(3-chloro-4-methoxyphenoxy)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide has a molecular weight of 564.09 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-methoxyphenoxy)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide is sourced from PubChem (CID 177179327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).