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

C24H32N6O3 — CID 1074291

IUPACethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C24H32N6O3/c1-6-33-23(32)16-10-12-29(13-11-16)20(21-26-27-28-30(21)24(3,4)5)18-14-17-9-7-8-15(2)19(17)25-22(18)31/h7-9,14,16,20H,6,10-13H2,1-5H3,(H,25,31)/t20-/m0/s1
InChIKeyMIAPGGGYASFRAP-FQEVSTJZSA-N
MW452.56 g/mol
LogP2.94
Rot. Bonds5

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

ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate (PubChem CID 1074291) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
PubChem CID1074291
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Nameethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C24H32N6O3/c1-6-33-23(32)16-10-12-29(13-11-16)20(21-26-27-28-30(21)24(3,4)5)18-14-17-9-7-8-15(2)19(17)25-22(18)31/h7-9,14,16,20H,6,10-13H2,1-5H3,(H,25,31)/t20-/m0/s1
InChIKeyMIAPGGGYASFRAP-FQEVSTJZSA-N
XLogP2.94
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[(S)-(1-tert-butyltetrazol-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

3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 3150139
ethyl 1-[(1-benzyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 3182858
ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 1074520
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
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1074286
8-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-morpholin-4-ylmethyl]-1H-quinolin-2-one
CID 3182863
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
8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one
CID 7116696
3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1074265
3-[(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3150138
3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1158517
3-[(R)-azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 7130019

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate (CID 1074291) is ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN([C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C(C)(C)C)CC1.
What is the InChIKey of ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate?
The InChIKey is MIAPGGGYASFRAP-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-6-33-23(32)16-10-12-29(13-11-16)20(21-26-27-28-30(21)24(3,4)5)18-14-17-9-7-8-15(2)19(17)25-22(18)31/h7-9,14,16,20H,6,10-13H2,1-5H3,(H,25,31)/t20-/m0/s1.
What are the key properties of ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 1074291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).