7-cyclopentyloxy-6-[[(3E)-5-(diethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)quinoline-3-carbonitrile

C32H37N5O — CID 130458534

IUPAC7-cyclopentyloxy-6-[[(3E)-5-(diethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)quinoline-3-carbonitrile
SMILESC=Cc1cccc(Nc2c(C#N)cnc3cc(OC4CCCC4)c(NC(=C)/C=C/CN(CC)CC)cc23)c1
InChIInChI=1S/C32H37N5O/c1-5-24-13-10-14-26(18-24)36-32-25(21-33)22-34-29-20-31(38-27-15-8-9-16-27)30(19-28(29)32)35-23(4)12-11-17-37(6-2)7-3/h5,10-14,18-20,22,27,35H,1,4,6-9,15-17H2,2-3H3,(H,34,36)/b12-11+
InChIKeyDDZMUGMCGWYLIC-VAWYXSNFSA-N
MW507.68 g/mol
LogP7.64
Rot. Bonds12

About 7-cyclopentyloxy-6-[[(3E)-5-(diethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)quinoline-3-carbonitrile

7-cyclopentyloxy-6-[[(3E)-5-(diethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)quinoline-3-carbonitrile (PubChem CID 130458534) has the molecular formula C32H37N5O and a molecular weight of 507.68 g/mol. Its IUPAC name is 7-cyclopentyloxy-6-[[(3E)-5-(diethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-cyclopentyloxy-6-[[(3E)-5-(diethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)quinoline-3-carbonitrile
PubChem CID130458534
Molecular FormulaC32H37N5O
Molecular Weight507.68 g/mol
Exact Mass507.30
IUPAC Name7-cyclopentyloxy-6-[[(3E)-5-(diethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)quinoline-3-carbonitrile
SMILESC=Cc1cccc(Nc2c(C#N)cnc3cc(OC4CCCC4)c(NC(=C)/C=C/CN(CC)CC)cc23)c1
InChIInChI=1S/C32H37N5O/c1-5-24-13-10-14-26(18-24)36-32-25(21-33)22-34-29-20-31(38-27-15-8-9-16-27)30(19-28(29)32)35-23(4)12-11-17-37(6-2)7-3/h5,10-14,18-20,22,27,35H,1,4,6-9,15-17H2,2-3H3,(H,34,36)/b12-11+
InChIKeyDDZMUGMCGWYLIC-VAWYXSNFSA-N
XLogP7.64
TPSA73.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-cyano-4-(3-ethenylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(diethylamino)-N-methylbut-2-enamide
CID 130312690
6-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)-7-(oxolan-3-ylmethyl)quinoline-3-carbonitrile
CID 146258634
N-[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(diethylamino)but-2-enamide
CID 54274159
4-[bis(2-hydroxyethyl)amino]-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide
CID 123643501
(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-(3-ethenylanilino)-6-(ethylamino)-7-methylquinoline-3-carbonitrile
CID 130458537
(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-[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
(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 89496454
N-[3-cyano-4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 56592389
ethyl 2-[[(E)-4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 22270208
(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

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyloxy-6-[[(3E)-5-(diethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)quinoline-3-carbonitrile?
The IUPAC name of 7-cyclopentyloxy-6-[[(3E)-5-(diethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)quinoline-3-carbonitrile (CID 130458534) is 7-cyclopentyloxy-6-[[(3E)-5-(diethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 7-cyclopentyloxy-6-[[(3E)-5-(diethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)quinoline-3-carbonitrile?
The canonical SMILES for 7-cyclopentyloxy-6-[[(3E)-5-(diethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)quinoline-3-carbonitrile is C=Cc1cccc(Nc2c(C#N)cnc3cc(OC4CCCC4)c(NC(=C)/C=C/CN(CC)CC)cc23)c1.
What is the InChIKey of 7-cyclopentyloxy-6-[[(3E)-5-(diethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)quinoline-3-carbonitrile?
The InChIKey is DDZMUGMCGWYLIC-VAWYXSNFSA-N. The full InChI is InChI=1S/C32H37N5O/c1-5-24-13-10-14-26(18-24)36-32-25(21-33)22-34-29-20-31(38-27-15-8-9-16-27)30(19-28(29)32)35-23(4)12-11-17-37(6-2)7-3/h5,10-14,18-20,22,27,35H,1,4,6-9,15-17H2,2-3H3,(H,34,36)/b12-11+.
What are the key properties of 7-cyclopentyloxy-6-[[(3E)-5-(diethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)quinoline-3-carbonitrile?
7-cyclopentyloxy-6-[[(3E)-5-(diethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)quinoline-3-carbonitrile has a molecular weight of 507.68 g/mol, XLogP of 7.64, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyloxy-6-[[(3E)-5-(diethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 130458534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).