3-[(1-tert-butyltetrazol-5-yl)-morpholin-4-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one

C21H28N6O4 — CID 3187862

IUPAC3-[(1-tert-butyltetrazol-5-yl)-morpholin-4-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCOCC3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C21H28N6O4/c1-21(2,3)27-19(23-24-25-27)18(26-6-8-31-9-7-26)14-10-13-11-16(29-4)17(30-5)12-15(13)22-20(14)28/h10-12,18H,6-9H2,1-5H3,(H,22,28)
InChIKeyKEXMHZVASOTANL-UHFFFAOYSA-N
MW428.49 g/mol
LogP1.71
Rot. Bonds5

About 3-[(1-tert-butyltetrazol-5-yl)-morpholin-4-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[(1-tert-butyltetrazol-5-yl)-morpholin-4-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 3187862) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-morpholin-4-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-tert-butyltetrazol-5-yl)-morpholin-4-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one
PubChem CID3187862
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name3-[(1-tert-butyltetrazol-5-yl)-morpholin-4-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCOCC3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C21H28N6O4/c1-21(2,3)27-19(23-24-25-27)18(26-6-8-31-9-7-26)14-10-13-11-16(29-4)17(30-5)12-15(13)22-20(14)28/h10-12,18H,6-9H2,1-5H3,(H,22,28)
InChIKeyKEXMHZVASOTANL-UHFFFAOYSA-N
XLogP1.71
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(1-tert-butyltetrazol-5-yl)-morpholin-4-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3187836
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1373758
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1373734
3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-morpholin-4-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1160811
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
3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1074449
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1074448
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-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one
CID 1074509
3-[(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one
CID 3150349
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-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1074515

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-morpholin-4-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-morpholin-4-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 3187862) is 3-[(1-tert-butyltetrazol-5-yl)-morpholin-4-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-morpholin-4-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-morpholin-4-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one is COc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCOCC3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-morpholin-4-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one?
The InChIKey is KEXMHZVASOTANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-21(2,3)27-19(23-24-25-27)18(26-6-8-31-9-7-26)14-10-13-11-16(29-4)17(30-5)12-15(13)22-20(14)28/h10-12,18H,6-9H2,1-5H3,(H,22,28).
What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-morpholin-4-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one?
3-[(1-tert-butyltetrazol-5-yl)-morpholin-4-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 428.49 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butyltetrazol-5-yl)-morpholin-4-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 3187862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).