ethyl 1-[(1-benzyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate

C27H30N6O3 — CID 3182858

IUPACethyl 1-[(1-benzyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C27H30N6O3/c1-3-36-27(35)20-12-14-32(15-13-20)24(22-16-21-11-7-8-18(2)23(21)28-26(22)34)25-29-30-31-33(25)17-19-9-5-4-6-10-19/h4-11,16,20,24H,3,12-15,17H2,1-2H3,(H,28,34)
InChIKeyWDOFGEICPRFSSL-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.24
Rot. Bonds7

About ethyl 1-[(1-benzyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(1-benzyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate (PubChem CID 3182858) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is ethyl 1-[(1-benzyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1-benzyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
PubChem CID3182858
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Nameethyl 1-[(1-benzyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C27H30N6O3/c1-3-36-27(35)20-12-14-32(15-13-20)24(22-16-21-11-7-8-18(2)23(21)28-26(22)34)25-29-30-31-33(25)17-19-9-5-4-6-10-19/h4-11,16,20,24H,3,12-15,17H2,1-2H3,(H,28,34)
InChIKeyWDOFGEICPRFSSL-UHFFFAOYSA-N
XLogP3.24
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[(1-benzyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 1074291
3-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1145146
3-[(R)-(1-benzyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1145152
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 3182824
3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 1158470
3-[(R)-(1-benzyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1158410
3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 3182844
3-[(R)-azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 40614338
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-morpholin-4-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 649406
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-[[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
ethyl 1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate
CID 3229294

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1-benzyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1-benzyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate (CID 3182858) is ethyl 1-[(1-benzyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1-benzyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1-benzyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1.
What is the InChIKey of ethyl 1-[(1-benzyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate?
The InChIKey is WDOFGEICPRFSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-3-36-27(35)20-12-14-32(15-13-20)24(22-16-21-11-7-8-18(2)23(21)28-26(22)34)25-29-30-31-33(25)17-19-9-5-4-6-10-19/h4-11,16,20,24H,3,12-15,17H2,1-2H3,(H,28,34).
What are the key properties of ethyl 1-[(1-benzyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(1-benzyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate has a molecular weight of 486.58 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1-benzyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 3182858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).