3-[(S)-(1-tert-butyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-8-methyl-1H-quinolin-2-one

C20H27N6O2+ — CID 6963314

IUPAC3-[(S)-(1-tert-butyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(C(c3nnnn3C(C)(C)C)[NH+]3CCOCC3)c(=O)[nH]c12
InChIInChI=1S/C20H26N6O2/c1-13-6-5-7-14-12-15(19(27)21-16(13)14)17(25-8-10-28-11-9-25)18-22-23-24-26(18)20(2,3)4/h5-7,12,17H,8-11H2,1-4H3,(H,21,27)/p+1
InChIKeyFTZSYYUNFBYYIM-UHFFFAOYSA-O
MW383.48 g/mol
LogP0.58
Rot. Bonds3

About 3-[(S)-(1-tert-butyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-8-methyl-1H-quinolin-2-one

3-[(S)-(1-tert-butyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-8-methyl-1H-quinolin-2-one (PubChem CID 6963314) has the molecular formula C20H27N6O2+ and a molecular weight of 383.48 g/mol. Its IUPAC name is 3-[(S)-(1-tert-butyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-tert-butyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-8-methyl-1H-quinolin-2-one
PubChem CID6963314
Molecular FormulaC20H27N6O2+
Molecular Weight383.48 g/mol
Exact Mass383.22
IUPAC Name3-[(S)-(1-tert-butyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(C(c3nnnn3C(C)(C)C)[NH+]3CCOCC3)c(=O)[nH]c12
InChIInChI=1S/C20H26N6O2/c1-13-6-5-7-14-12-15(19(27)21-16(13)14)17(25-8-10-28-11-9-25)18-22-23-24-26(18)20(2,3)4/h5-7,12,17H,8-11H2,1-4H3,(H,21,27)/p+1
InChIKeyFTZSYYUNFBYYIM-UHFFFAOYSA-O
XLogP0.58
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(S)-(1-tert-butyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-8-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 3150139
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 7129951
3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 7129953
8-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-morpholin-4-ylmethyl]-1H-quinolin-2-one
CID 3182863
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 7130036
3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 6970469
8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 6970492
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1074286
3-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 6970488
3-[(S)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one
CID 6970920
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 7272940
3-[(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3150138

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-8-methyl-1H-quinolin-2-one (CID 6963314) is 3-[(S)-(1-tert-butyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-tert-butyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-tert-butyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc(C(c3nnnn3C(C)(C)C)[NH+]3CCOCC3)c(=O)[nH]c12.
What is the InChIKey of 3-[(S)-(1-tert-butyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is FTZSYYUNFBYYIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N6O2/c1-13-6-5-7-14-12-15(19(27)21-16(13)14)17(25-8-10-28-11-9-25)18-22-23-24-26(18)20(2,3)4/h5-7,12,17H,8-11H2,1-4H3,(H,21,27)/p+1.
What are the key properties of 3-[(S)-(1-tert-butyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-8-methyl-1H-quinolin-2-one?
3-[(S)-(1-tert-butyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 383.48 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-tert-butyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 6963314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).