(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide

C31H31N5O3 — CID 89496454

IUPAC(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESC#Cc1cccc(Nc2c(C#N)cnc3cc(OC4CCOC4)c(NC(=O)/C=C/CN4CCCCC4)cc23)c1
InChIInChI=1S/C31H31N5O3/c1-2-22-8-6-9-24(16-22)34-31-23(19-32)20-33-27-18-29(39-25-11-15-38-21-25)28(17-26(27)31)35-30(37)10-7-14-36-12-4-3-5-13-36/h1,6-10,16-18,20,25H,3-5,11-15,21H2,(H,33,34)(H,35,37)/b10-7+
InChIKeyLPIIBXMORJZRKC-JXMROGBWSA-N
MW521.62 g/mol
LogP4.98
Rot. Bonds8

About (E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide

(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 89496454) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is (E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide
PubChem CID89496454
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC Name(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESC#Cc1cccc(Nc2c(C#N)cnc3cc(OC4CCOC4)c(NC(=O)/C=C/CN4CCCCC4)cc23)c1
InChIInChI=1S/C31H31N5O3/c1-2-22-8-6-9-24(16-22)34-31-23(19-32)20-33-27-18-29(39-25-11-15-38-21-25)28(17-26(27)31)35-30(37)10-7-14-36-12-4-3-5-13-36/h1,6-10,16-18,20,25H,3-5,11-15,21H2,(H,33,34)(H,35,37)/b10-7+
InChIKeyLPIIBXMORJZRKC-JXMROGBWSA-N
XLogP4.98
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
4-[bis(2-hydroxyethyl)amino]-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide
CID 123643501
N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 78107854
(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
(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide
CID 129199353
4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide
CID 123572435
N-[3-cyano-4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 56592389
(E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-hydrazinylbut-2-enamide
CID 174685613
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-[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
(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
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-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide (CID 89496454) is (E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide is C#Cc1cccc(Nc2c(C#N)cnc3cc(OC4CCOC4)c(NC(=O)/C=C/CN4CCCCC4)cc23)c1.
What is the InChIKey of (E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The InChIKey is LPIIBXMORJZRKC-JXMROGBWSA-N. The full InChI is InChI=1S/C31H31N5O3/c1-2-22-8-6-9-24(16-22)34-31-23(19-32)20-33-27-18-29(39-25-11-15-38-21-25)28(17-26(27)31)35-30(37)10-7-14-36-12-4-3-5-13-36/h1,6-10,16-18,20,25H,3-5,11-15,21H2,(H,33,34)(H,35,37)/b10-7+.
What are the key properties of (E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 521.62 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 89496454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).