(4-phenylpiperazin-1-yl)-[(3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinolin-9-yl]methanone

C28H25N3OS — CID 55555498

IUPAC(4-phenylpiperazin-1-yl)-[(3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinolin-9-yl]methanone
SMILESO=C(c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H25N3OS/c32-28(31-16-14-30(15-17-31)21-7-2-1-3-8-21)26-23-10-4-5-11-25(23)29-27-20(12-13-24(26)27)19-22-9-6-18-33-22/h1-11,18-19H,12-17H2/b20-19+
InChIKeyYWVIETYGIKCICD-FMQUCBEESA-N
MW451.60 g/mol
LogP5.75
Rot. Bonds3

About (4-phenylpiperazin-1-yl)-[(3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinolin-9-yl]methanone

(4-phenylpiperazin-1-yl)-[(3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinolin-9-yl]methanone (PubChem CID 55555498) has the molecular formula C28H25N3OS and a molecular weight of 451.60 g/mol. Its IUPAC name is (4-phenylpiperazin-1-yl)-[(3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinolin-9-yl]methanone.

Molecular Properties

Compound Name(4-phenylpiperazin-1-yl)-[(3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinolin-9-yl]methanone
PubChem CID55555498
Molecular FormulaC28H25N3OS
Molecular Weight451.60 g/mol
Exact Mass451.17
IUPAC Name(4-phenylpiperazin-1-yl)-[(3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinolin-9-yl]methanone
SMILESO=C(c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H25N3OS/c32-28(31-16-14-30(15-17-31)21-7-2-1-3-8-21)26-23-10-4-5-11-25(23)29-27-20(12-13-24(26)27)19-22-9-6-18-33-22/h1-11,18-19H,12-17H2/b20-19+
InChIKeyYWVIETYGIKCICD-FMQUCBEESA-N
XLogP5.75
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(cyclopropylmethyl)piperazin-1-yl]-[(3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinolin-9-yl]methanone
CID 55901268
N-[[1-[(3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidin-4-yl]methyl]acetamide
CID 55781255
[(3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinolin-9-yl]-(4-methylidenepiperidin-1-yl)methanone
CID 56575832
naphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4619663
N-(2-methylsulfonylethyl)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 71886944
(4E)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 6055200
(2-morpholin-4-yl-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 16535444
[(3Z)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinolin-9-yl]-(4-methylidenepiperidin-1-yl)methanone
CID 56575803
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 40786351
(2-chloro-6-fluorophenyl)methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3670685
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 26918338
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3898319

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperazin-1-yl)-[(3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinolin-9-yl]methanone?
The IUPAC name of (4-phenylpiperazin-1-yl)-[(3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinolin-9-yl]methanone (CID 55555498) is (4-phenylpiperazin-1-yl)-[(3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinolin-9-yl]methanone.
What is the SMILES notation for (4-phenylpiperazin-1-yl)-[(3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinolin-9-yl]methanone?
The canonical SMILES for (4-phenylpiperazin-1-yl)-[(3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinolin-9-yl]methanone is O=C(c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (4-phenylpiperazin-1-yl)-[(3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinolin-9-yl]methanone?
The InChIKey is YWVIETYGIKCICD-FMQUCBEESA-N. The full InChI is InChI=1S/C28H25N3OS/c32-28(31-16-14-30(15-17-31)21-7-2-1-3-8-21)26-23-10-4-5-11-25(23)29-27-20(12-13-24(26)27)19-22-9-6-18-33-22/h1-11,18-19H,12-17H2/b20-19+.
What are the key properties of (4-phenylpiperazin-1-yl)-[(3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinolin-9-yl]methanone?
(4-phenylpiperazin-1-yl)-[(3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinolin-9-yl]methanone has a molecular weight of 451.60 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperazin-1-yl)-[(3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinolin-9-yl]methanone is sourced from PubChem (CID 55555498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).