3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one

C22H31N6O+ — CID 7116867

IUPAC3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)[NH+]3CCC(C)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C22H30N6O/c1-14-8-10-27(11-9-14)19(20-24-25-26-28(20)22(3,4)5)17-13-16-7-6-15(2)12-18(16)23-21(17)29/h6-7,12-14,19H,8-11H2,1-5H3,(H,23,29)/p+1/t19-/m0/s1
InChIKeyQHTLPCKDCYACKB-IBGZPJMESA-O
MW395.53 g/mol
LogP1.98
Rot. Bonds3

About 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one

3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 7116867) has the molecular formula C22H31N6O+ and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one
PubChem CID7116867
Molecular FormulaC22H31N6O+
Molecular Weight395.53 g/mol
Exact Mass395.26
IUPAC Name3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)[NH+]3CCC(C)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C22H30N6O/c1-14-8-10-27(11-9-14)19(20-24-25-26-28(20)22(3,4)5)17-13-16-7-6-15(2)12-18(16)23-21(17)29/h6-7,12-14,19H,8-11H2,1-5H3,(H,23,29)/p+1/t19-/m0/s1
InChIKeyQHTLPCKDCYACKB-IBGZPJMESA-O
XLogP1.98
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 7130036
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-methyl-3-[(R)-(4-methylpiperidin-1-ium-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 6970758
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
3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 6970407
3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 6970681
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 6963286
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-[(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
6-methyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 6970436

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one (CID 7116867) is 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)[NH+]3CCC(C)CC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is QHTLPCKDCYACKB-IBGZPJMESA-O. The full InChI is InChI=1S/C22H30N6O/c1-14-8-10-27(11-9-14)19(20-24-25-26-28(20)22(3,4)5)17-13-16-7-6-15(2)12-18(16)23-21(17)29/h6-7,12-14,19H,8-11H2,1-5H3,(H,23,29)/p+1/t19-/m0/s1.
What are the key properties of 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one?
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 395.53 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 7116867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).