3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one

C22H31N6O2+ — CID 7129953

IUPAC3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc2cc([C@H](c3nnnn3C(C)(C)C)[NH+]3CCC(O)CC3)c(=O)[nH]c2c1C
InChIInChI=1S/C22H30N6O2/c1-13-6-7-15-12-17(21(30)23-18(15)14(13)2)19(27-10-8-16(29)9-11-27)20-24-25-26-28(20)22(3,4)5/h6-7,12,16,19,29H,8-11H2,1-5H3,(H,23,30)/p+1/t19-/m1/s1
InChIKeyDRTOAKUNGFRNDP-LJQANCHMSA-O
MW411.53 g/mol
LogP1.02
Rot. Bonds3

About 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 7129953) has the molecular formula C22H31N6O2+ and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
PubChem CID7129953
Molecular FormulaC22H31N6O2+
Molecular Weight411.53 g/mol
Exact Mass411.25
IUPAC Name3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc2cc([C@H](c3nnnn3C(C)(C)C)[NH+]3CCC(O)CC3)c(=O)[nH]c2c1C
InChIInChI=1S/C22H30N6O2/c1-13-6-7-15-12-17(21(30)23-18(15)14(13)2)19(27-10-8-16(29)9-11-27)20-24-25-26-28(20)22(3,4)5/h6-7,12,16,19,29H,8-11H2,1-5H3,(H,23,30)/p+1/t19-/m1/s1
InChIKeyDRTOAKUNGFRNDP-LJQANCHMSA-O
XLogP1.02
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 7129951
3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 6971671
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-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 7116867
3-[(R)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one
CID 6970526
3-[(S)-(1-tert-butyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 6963314
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 7129963
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one
CID 7129975
6,7-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-2-one
CID 6971811
7,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 1158199
7-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6963352
3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 6970469

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 7129953) is 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one is Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)[NH+]3CCC(O)CC3)c(=O)[nH]c2c1C.
What is the InChIKey of 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?
The InChIKey is DRTOAKUNGFRNDP-LJQANCHMSA-O. The full InChI is InChI=1S/C22H30N6O2/c1-13-6-7-15-12-17(21(30)23-18(15)14(13)2)19(27-10-8-16(29)9-11-27)20-24-25-26-28(20)22(3,4)5/h6-7,12,16,19,29H,8-11H2,1-5H3,(H,23,30)/p+1/t19-/m1/s1.
What are the key properties of 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?
3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 411.53 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 7129953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).