ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate

C29H36N4O5 — CID 10164965

IUPACethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccccc2c1N1CCN(C(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C29H36N4O5/c1-5-37-29(35)25-26(23-9-6-7-10-24(23)30-27(25)38-20-8-15-31(2)3)32-16-18-33(19-17-32)28(34)21-11-13-22(36-4)14-12-21/h6-7,9-14H,5,8,15-20H2,1-4H3
InChIKeyNZDBRWPAQHTLGX-UHFFFAOYSA-N
MW520.63 g/mol
LogP3.71
Rot. Bonds10

About ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate

ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 10164965) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate
PubChem CID10164965
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC Nameethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccccc2c1N1CCN(C(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C29H36N4O5/c1-5-37-29(35)25-26(23-9-6-7-10-24(23)30-27(25)38-20-8-15-31(2)3)32-16-18-33(19-17-32)28(34)21-11-13-22(36-4)14-12-21/h6-7,9-14H,5,8,15-20H2,1-4H3
InChIKeyNZDBRWPAQHTLGX-UHFFFAOYSA-N
XLogP3.71
TPSA84.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

aminomethyl 4-[4-(4-aminooxybenzoyl)piperazin-1-yl]-6-methyl-2-[3-[methyl(methylamino)amino]propoxy]quinoline-3-carboxylate
CID 142187939
ethyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane
CID 158967895
ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(2-methylhydrazinyl)propoxy]quinoline-3-carboxylate
CID 142187929
azane;chloromethane;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
CID 159723981
(4-ethoxyphenyl)-[4-(4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108765053
1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one
CID 158419482
(3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]methanone
CID 58707239
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 35231408
3-(dimethylamino)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110603348
ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 42742025
(4-butoxyphenyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
CID 90506637

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate (CID 10164965) is ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1c(OCCCN(C)C)nc2ccccc2c1N1CCN(C(=O)c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is NZDBRWPAQHTLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-5-37-29(35)25-26(23-9-6-7-10-24(23)30-27(25)38-20-8-15-31(2)3)32-16-18-33(19-17-32)28(34)21-11-13-22(36-4)14-12-21/h6-7,9-14H,5,8,15-20H2,1-4H3.
What are the key properties of ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate?
ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 3.71, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 10164965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).