(E)-N-[3-cyano-4-(3-ethenylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(diethylamino)-N-methylbut-2-enamide

C31H35N5O3 — CID 130312690

IUPAC(E)-N-[3-cyano-4-(3-ethenylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(diethylamino)-N-methylbut-2-enamide
SMILESC=Cc1cccc(Nc2c(C#N)cnc3cc(O[C@H]4CCOC4)c(N(C)C(=O)/C=C/CN(CC)CC)cc23)c1
InChIInChI=1S/C31H35N5O3/c1-5-22-10-8-11-24(16-22)34-31-23(19-32)20-33-27-18-29(39-25-13-15-38-21-25)28(17-26(27)31)35(4)30(37)12-9-14-36(6-2)7-3/h5,8-12,16-18,20,25H,1,6-7,13-15,21H2,2-4H3,(H,33,34)/b12-9+/t25-/m0/s1
InChIKeyZDXWNVBORJUSKY-OPATVPMHSA-N
MW525.65 g/mol
LogP5.52
Rot. Bonds11

About (E)-N-[3-cyano-4-(3-ethenylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(diethylamino)-N-methylbut-2-enamide

(E)-N-[3-cyano-4-(3-ethenylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(diethylamino)-N-methylbut-2-enamide (PubChem CID 130312690) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is (E)-N-[3-cyano-4-(3-ethenylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(diethylamino)-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-cyano-4-(3-ethenylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(diethylamino)-N-methylbut-2-enamide
PubChem CID130312690
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name(E)-N-[3-cyano-4-(3-ethenylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(diethylamino)-N-methylbut-2-enamide
SMILESC=Cc1cccc(Nc2c(C#N)cnc3cc(O[C@H]4CCOC4)c(N(C)C(=O)/C=C/CN(CC)CC)cc23)c1
InChIInChI=1S/C31H35N5O3/c1-5-22-10-8-11-24(16-22)34-31-23(19-32)20-33-27-18-29(39-25-13-15-38-21-25)28(17-26(27)31)35(4)30(37)12-9-14-36(6-2)7-3/h5,8-12,16-18,20,25H,1,6-7,13-15,21H2,2-4H3,(H,33,34)/b12-9+/t25-/m0/s1
InChIKeyZDXWNVBORJUSKY-OPATVPMHSA-N
XLogP5.52
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-cyclopentyloxy-6-[[(3E)-5-(diethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)quinoline-3-carbonitrile
CID 130458534
(E)-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide
CID 146255801
4-[bis(2-hydroxyethyl)amino]-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide
CID 123643501
6-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)-7-(oxolan-3-ylmethyl)quinoline-3-carbonitrile
CID 146258634
(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide
CID 129199353
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[1-hydroxyethyl(methyl)amino]but-2-enamide
CID 89496186
(E)-N-[3-cyano-7-[(3S)-oxolan-3-yl]oxy-4-(3-prop-1-en-2-ylanilino)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 129199507
N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 123316787
(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 89496454
(E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 89496189
N-[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(diethylamino)but-2-enamide
CID 54274159
N-[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 123809351

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-cyano-4-(3-ethenylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(diethylamino)-N-methylbut-2-enamide?
The IUPAC name of (E)-N-[3-cyano-4-(3-ethenylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(diethylamino)-N-methylbut-2-enamide (CID 130312690) is (E)-N-[3-cyano-4-(3-ethenylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(diethylamino)-N-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-cyano-4-(3-ethenylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(diethylamino)-N-methylbut-2-enamide?
The canonical SMILES for (E)-N-[3-cyano-4-(3-ethenylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(diethylamino)-N-methylbut-2-enamide is C=Cc1cccc(Nc2c(C#N)cnc3cc(O[C@H]4CCOC4)c(N(C)C(=O)/C=C/CN(CC)CC)cc23)c1.
What is the InChIKey of (E)-N-[3-cyano-4-(3-ethenylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(diethylamino)-N-methylbut-2-enamide?
The InChIKey is ZDXWNVBORJUSKY-OPATVPMHSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-5-22-10-8-11-24(16-22)34-31-23(19-32)20-33-27-18-29(39-25-13-15-38-21-25)28(17-26(27)31)35(4)30(37)12-9-14-36(6-2)7-3/h5,8-12,16-18,20,25H,1,6-7,13-15,21H2,2-4H3,(H,33,34)/b12-9+/t25-/m0/s1.
What are the key properties of (E)-N-[3-cyano-4-(3-ethenylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(diethylamino)-N-methylbut-2-enamide?
(E)-N-[3-cyano-4-(3-ethenylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(diethylamino)-N-methylbut-2-enamide has a molecular weight of 525.65 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-cyano-4-(3-ethenylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(diethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 130312690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).