ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate

C25H26ClN3O4 — CID 21183904

IUPACethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C25H26ClN3O4/c1-2-31-25(30)17-7-9-29(10-8-17)24-13-21(19-12-18(26)4-5-20(19)28-24)27-14-16-3-6-22-23(11-16)33-15-32-22/h3-6,11-13,17H,2,7-10,14-15H2,1H3,(H,27,28)
InChIKeyJEAFJZOLRFQAHR-UHFFFAOYSA-N
MW467.95 g/mol
LogP5.01
Rot. Bonds6

About ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate

ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate (PubChem CID 21183904) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate
PubChem CID21183904
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Nameethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C25H26ClN3O4/c1-2-31-25(30)17-7-9-29(10-8-17)24-13-21(19-12-18(26)4-5-20(19)28-24)27-14-16-3-6-22-23(11-16)33-15-32-22/h3-6,11-13,17H,2,7-10,14-15H2,1H3,(H,27,28)
InChIKeyJEAFJZOLRFQAHR-UHFFFAOYSA-N
XLogP5.01
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193555
ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate
CID 139838762
ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride
CID 21184061
ethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate
CID 21184034
ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289769
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid
CID 21183949
ethyl 1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 57360960
ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate
CID 23995673
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline
CID 60935607
ethyl 1-[8-(1,3-benzodioxol-5-ylmethylamino)-5,8a-dihydro-4aH-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 57019925
1-[1-(1,3-benzodioxol-5-ylmethyl)-6-chlorobenzimidazol-2-yl]piperidine-4-carboxylic acid
CID 23369532
ethyl 1-(6-methoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate
CID 2852074

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate (CID 21183904) is ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc3n2)CC1.
What is the InChIKey of ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate?
The InChIKey is JEAFJZOLRFQAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-2-31-25(30)17-7-9-29(10-8-17)24-13-21(19-12-18(26)4-5-20(19)28-24)27-14-16-3-6-22-23(11-16)33-15-32-22/h3-6,11-13,17H,2,7-10,14-15H2,1H3,(H,27,28).
What are the key properties of ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate?
ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate has a molecular weight of 467.95 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 21183904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).