ethyl 4-[7-chloro-3-[[cyclopropyl-(2-thiophen-3-ylacetyl)amino]methyl]quinolin-2-yl]piperazine-1-carboxylate

C26H29ClN4O3S — CID 29219099

IUPACethyl 4-[7-chloro-3-[[cyclopropyl-(2-thiophen-3-ylacetyl)amino]methyl]quinolin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3cc(Cl)ccc3cc2CN(C(=O)Cc2ccsc2)C2CC2)CC1
InChIInChI=1S/C26H29ClN4O3S/c1-2-34-26(33)30-10-8-29(9-11-30)25-20(14-19-3-4-21(27)15-23(19)28-25)16-31(22-5-6-22)24(32)13-18-7-12-35-17-18/h3-4,7,12,14-15,17,22H,2,5-6,8-11,13,16H2,1H3
InChIKeyGATVRFWWUMTZHU-UHFFFAOYSA-N
MW513.06 g/mol
LogP4.96
Rot. Bonds7

About ethyl 4-[7-chloro-3-[[cyclopropyl-(2-thiophen-3-ylacetyl)amino]methyl]quinolin-2-yl]piperazine-1-carboxylate

ethyl 4-[7-chloro-3-[[cyclopropyl-(2-thiophen-3-ylacetyl)amino]methyl]quinolin-2-yl]piperazine-1-carboxylate (PubChem CID 29219099) has the molecular formula C26H29ClN4O3S and a molecular weight of 513.06 g/mol. Its IUPAC name is ethyl 4-[7-chloro-3-[[cyclopropyl-(2-thiophen-3-ylacetyl)amino]methyl]quinolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[7-chloro-3-[[cyclopropyl-(2-thiophen-3-ylacetyl)amino]methyl]quinolin-2-yl]piperazine-1-carboxylate
PubChem CID29219099
Molecular FormulaC26H29ClN4O3S
Molecular Weight513.06 g/mol
Exact Mass512.16
IUPAC Nameethyl 4-[7-chloro-3-[[cyclopropyl-(2-thiophen-3-ylacetyl)amino]methyl]quinolin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3cc(Cl)ccc3cc2CN(C(=O)Cc2ccsc2)C2CC2)CC1
InChIInChI=1S/C26H29ClN4O3S/c1-2-34-26(33)30-10-8-29(9-11-30)25-20(14-19-3-4-21(27)15-23(19)28-25)16-31(22-5-6-22)24(32)13-18-7-12-35-17-18/h3-4,7,12,14-15,17,22H,2,5-6,8-11,13,16H2,1H3
InChIKeyGATVRFWWUMTZHU-UHFFFAOYSA-N
XLogP4.96
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.06
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[7-chloro-3-[[cyclopropyl-(2-thiophen-3-ylacetyl)amino]methyl]quinolin-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-cyclopropyl-N-[[7-fluoro-2-(4-methoxyphenyl)quinolin-3-yl]methyl]-2-thiophen-3-ylacetamide
CID 42277304
N-[(2-aminophenyl)methyl]-N-cyclopropyl-2-thiophen-3-ylacetamide
CID 43460875
N-cyclopropyl-N-[[2-(3-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]-2-thiophen-3-ylacetamide
CID 42430371
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
ethyl 4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methylquinolin-2-yl]piperazine-1-carboxylate
CID 25327558
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(thiophen-3-ylmethyl)acetamide
CID 61439572
ethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate
CID 107876779
ethyl 4-(7-tert-butyl-2-chloroquinazolin-4-yl)piperazine-1-carboxylate
CID 86633459
ethyl 4-(4-chloro-N-[2-(4-methoxyphenyl)acetyl]anilino)piperidine-1-carboxylate
CID 23339060
N-cyclopropyl-N-[[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl]-2-thiophen-3-ylacetamide
CID 29087125
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
2-(2-amino-1,3-thiazol-4-yl)-N-cyclopropyl-N-(thiophen-3-ylmethyl)acetamide
CID 62799810

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-chloro-3-[[cyclopropyl-(2-thiophen-3-ylacetyl)amino]methyl]quinolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[7-chloro-3-[[cyclopropyl-(2-thiophen-3-ylacetyl)amino]methyl]quinolin-2-yl]piperazine-1-carboxylate (CID 29219099) is ethyl 4-[7-chloro-3-[[cyclopropyl-(2-thiophen-3-ylacetyl)amino]methyl]quinolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[7-chloro-3-[[cyclopropyl-(2-thiophen-3-ylacetyl)amino]methyl]quinolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[7-chloro-3-[[cyclopropyl-(2-thiophen-3-ylacetyl)amino]methyl]quinolin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc3cc(Cl)ccc3cc2CN(C(=O)Cc2ccsc2)C2CC2)CC1.
What is the InChIKey of ethyl 4-[7-chloro-3-[[cyclopropyl-(2-thiophen-3-ylacetyl)amino]methyl]quinolin-2-yl]piperazine-1-carboxylate?
The InChIKey is GATVRFWWUMTZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3S/c1-2-34-26(33)30-10-8-29(9-11-30)25-20(14-19-3-4-21(27)15-23(19)28-25)16-31(22-5-6-22)24(32)13-18-7-12-35-17-18/h3-4,7,12,14-15,17,22H,2,5-6,8-11,13,16H2,1H3.
What are the key properties of ethyl 4-[7-chloro-3-[[cyclopropyl-(2-thiophen-3-ylacetyl)amino]methyl]quinolin-2-yl]piperazine-1-carboxylate?
ethyl 4-[7-chloro-3-[[cyclopropyl-(2-thiophen-3-ylacetyl)amino]methyl]quinolin-2-yl]piperazine-1-carboxylate has a molecular weight of 513.06 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-chloro-3-[[cyclopropyl-(2-thiophen-3-ylacetyl)amino]methyl]quinolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 29219099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).