3-[(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one

C21H28N6O3 — CID 3150349

IUPAC3-[(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCC(O)CC3)cc2c1
InChIInChI=1S/C21H28N6O3/c1-21(2,3)27-19(23-24-25-27)18(26-9-7-14(28)8-10-26)16-12-13-11-15(30-4)5-6-17(13)22-20(16)29/h5-6,11-12,14,18,28H,7-10H2,1-4H3,(H,22,29)
InChIKeyBTQHRABFPHDVAL-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.82
Rot. Bonds4

About 3-[(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one

3-[(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 3150349) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one
PubChem CID3150349
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name3-[(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCC(O)CC3)cc2c1
InChIInChI=1S/C21H28N6O3/c1-21(2,3)27-19(23-24-25-27)18(26-9-7-14(28)8-10-26)16-12-13-11-15(30-4)5-6-17(13)22-20(16)29/h5-6,11-12,14,18,28H,7-10H2,1-4H3,(H,22,29)
InChIKeyBTQHRABFPHDVAL-UHFFFAOYSA-N
XLogP1.82
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(R)-(4-hydroxypiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1159649
3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one
CID 1074509
ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 1074520
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1074515
6-ethoxy-3-[(S)-(4-hydroxypiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1160226
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1074498
3-[(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
CID 3150414
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1373758
7-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3187918
3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3187836
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1074165
6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 1160267

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one (CID 3150349) is 3-[(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCC(O)CC3)cc2c1.
What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is BTQHRABFPHDVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-21(2,3)27-19(23-24-25-27)18(26-9-7-14(28)8-10-26)16-12-13-11-15(30-4)5-6-17(13)22-20(16)29/h5-6,11-12,14,18,28H,7-10H2,1-4H3,(H,22,29).
What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one?
3-[(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 412.49 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3150349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).