methyl 8-chloro-4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxo-1H-quinoline-3-carboxylate

C19H22ClN3O5 — CID 53063022

IUPACmethyl 8-chloro-4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(C(=O)OC)c(=O)[nH]c3c(Cl)cccc23)CC1
InChIInChI=1S/C19H22ClN3O5/c1-3-28-19(26)23-9-7-11(8-10-23)21-16-12-5-4-6-13(20)15(12)22-17(24)14(16)18(25)27-2/h4-6,11H,3,7-10H2,1-2H3,(H2,21,22,24)
InChIKeyZBIXTOYKKHXKEY-UHFFFAOYSA-N
MW407.85 g/mol
LogP3.00
Rot. Bonds4

About methyl 8-chloro-4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxo-1H-quinoline-3-carboxylate

methyl 8-chloro-4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 53063022) has the molecular formula C19H22ClN3O5 and a molecular weight of 407.85 g/mol. Its IUPAC name is methyl 8-chloro-4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-chloro-4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxo-1H-quinoline-3-carboxylate
PubChem CID53063022
Molecular FormulaC19H22ClN3O5
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC Namemethyl 8-chloro-4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(C(=O)OC)c(=O)[nH]c3c(Cl)cccc23)CC1
InChIInChI=1S/C19H22ClN3O5/c1-3-28-19(26)23-9-7-11(8-10-23)21-16-12-5-4-6-13(20)15(12)22-17(24)14(16)18(25)27-2/h4-6,11H,3,7-10H2,1-2H3,(H2,21,22,24)
InChIKeyZBIXTOYKKHXKEY-UHFFFAOYSA-N
XLogP3.00
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 8-chloro-4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxo-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[(2-chloro-6-fluorophenyl)carbamoylamino]piperidine-1-carboxylate
CID 108896619
ethyl 8-chloro-4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]-2-oxo-1H-quinoline-3-carboxylate
CID 50776647
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate
CID 59468091
ethyl 4-(3-bromoanilino)piperidine-1-carboxylate
CID 43762800
ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate
CID 3869393
ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate
CID 22380652
ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 136973814
ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 47040600
ethyl 4-[(4-oxo-3,1-benzoxazin-2-yl)amino]piperidine-1-carboxylate
CID 72702552
ethyl 4-[(2,4-dimethyl-1H-indole-3-carbonyl)amino]piperidine-1-carboxylate
CID 110853878
ethyl 4-[[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260396

Frequently Asked Questions

What is the IUPAC name of methyl 8-chloro-4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 8-chloro-4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxo-1H-quinoline-3-carboxylate (CID 53063022) is methyl 8-chloro-4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 8-chloro-4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 8-chloro-4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxo-1H-quinoline-3-carboxylate is CCOC(=O)N1CCC(Nc2c(C(=O)OC)c(=O)[nH]c3c(Cl)cccc23)CC1.
What is the InChIKey of methyl 8-chloro-4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is ZBIXTOYKKHXKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5/c1-3-28-19(26)23-9-7-11(8-10-23)21-16-12-5-4-6-13(20)15(12)22-17(24)14(16)18(25)27-2/h4-6,11H,3,7-10H2,1-2H3,(H2,21,22,24).
What are the key properties of methyl 8-chloro-4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxo-1H-quinoline-3-carboxylate?
methyl 8-chloro-4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxo-1H-quinoline-3-carboxylate has a molecular weight of 407.85 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-chloro-4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 53063022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).