ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate

C27H36N6O4 — CID 3183447

IUPACethyl 1-[(1-cyclohexyltetrazol-5-yl)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C27H36N6O4/c1-3-36-21-10-11-23-19(16-21)17-22(26(34)28-23)24(32-14-12-18(13-15-32)27(35)37-4-2)25-29-30-31-33(25)20-8-6-5-7-9-20/h10-11,16-18,20,24H,3-9,12-15H2,1-2H3,(H,28,34)
InChIKeyRARLIPPCXHHJDA-UHFFFAOYSA-N
MW508.62 g/mol
LogP3.78
Rot. Bonds8

About ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate (PubChem CID 3183447) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1-cyclohexyltetrazol-5-yl)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
PubChem CID3183447
Molecular FormulaC27H36N6O4
Molecular Weight508.62 g/mol
Exact Mass508.28
IUPAC Nameethyl 1-[(1-cyclohexyltetrazol-5-yl)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C27H36N6O4/c1-3-36-21-10-11-23-19(16-21)17-22(26(34)28-23)24(32-14-12-18(13-15-32)27(35)37-4-2)25-29-30-31-33(25)20-8-6-5-7-9-20/h10-11,16-18,20,24H,3-9,12-15H2,1-2H3,(H,28,34)
InChIKeyRARLIPPCXHHJDA-UHFFFAOYSA-N
XLogP3.78
TPSA115.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[(R)-(1-cyclopentyltetrazol-5-yl)-morpholin-4-ylmethyl]-6-ethoxy-1H-quinolin-2-one
CID 1145765
ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxylate
CID 3183718
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 6551215
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1160181
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1145783
3-[(1-cyclopentyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3183386
ethyl 1-[(S)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidine-4-carboxylate
CID 25411198
ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 1074520
3-[(R)-azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144858
3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144792
3-[(R)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 1144838
3-[(1-cyclohexyltetrazol-5-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3175446

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate (CID 3183447) is ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1.
What is the InChIKey of ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate?
The InChIKey is RARLIPPCXHHJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-3-36-21-10-11-23-19(16-21)17-22(26(34)28-23)24(32-14-12-18(13-15-32)27(35)37-4-2)25-29-30-31-33(25)20-8-6-5-7-9-20/h10-11,16-18,20,24H,3-9,12-15H2,1-2H3,(H,28,34).
What are the key properties of ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 3183447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).