ethyl 1-[(R)-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperidine-4-carboxylate

C26H36N6O5 — CID 1160790

IUPACethyl 1-[(R)-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1
InChIInChI=1S/C26H36N6O5/c1-7-26(3,4)32-23(28-29-30-32)22(31-11-9-16(10-12-31)25(34)37-8-2)18-13-17-14-20(35-5)21(36-6)15-19(17)27-24(18)33/h13-16,22H,7-12H2,1-6H3,(H,27,33)/t22-/m1/s1
InChIKeyJSXFLSTVMVKJKR-JOCHJYFZSA-N
MW512.61 g/mol
LogP3.04
Rot. Bonds9

About ethyl 1-[(R)-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperidine-4-carboxylate

ethyl 1-[(R)-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperidine-4-carboxylate (PubChem CID 1160790) has the molecular formula C26H36N6O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is ethyl 1-[(R)-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(R)-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperidine-4-carboxylate
PubChem CID1160790
Molecular FormulaC26H36N6O5
Molecular Weight512.61 g/mol
Exact Mass512.27
IUPAC Nameethyl 1-[(R)-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1
InChIInChI=1S/C26H36N6O5/c1-7-26(3,4)32-23(28-29-30-32)22(31-11-9-16(10-12-31)25(34)37-8-2)18-13-17-14-20(35-5)21(36-6)15-19(17)27-24(18)33/h13-16,22H,7-12H2,1-6H3,(H,27,33)/t22-/m1/s1
InChIKeyJSXFLSTVMVKJKR-JOCHJYFZSA-N
XLogP3.04
TPSA124.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 1-[(R)-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 1157683
ethyl 1-[(R)-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperidine-4-carboxylate
CID 40594054
ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 1074520
3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3187836
3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1160712
3-[(1-tert-butyltetrazol-5-yl)-morpholin-4-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3187862
ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 1074291
3-[(R)-(4-hydroxypiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1159649
7-methoxy-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1159959
6-ethoxy-3-[(S)-(4-hydroxypiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1160226
ethyl 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxylate
CID 3183722
3-[[cyclohexyl(methyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3183528

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(R)-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(R)-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperidine-4-carboxylate (CID 1160790) is ethyl 1-[(R)-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(R)-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(R)-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN([C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1.
What is the InChIKey of ethyl 1-[(R)-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperidine-4-carboxylate?
The InChIKey is JSXFLSTVMVKJKR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H36N6O5/c1-7-26(3,4)32-23(28-29-30-32)22(31-11-9-16(10-12-31)25(34)37-8-2)18-13-17-14-20(35-5)21(36-6)15-19(17)27-24(18)33/h13-16,22H,7-12H2,1-6H3,(H,27,33)/t22-/m1/s1.
What are the key properties of ethyl 1-[(R)-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[(R)-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperidine-4-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(R)-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 1160790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).