6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one

C22H31N6O2+ — CID 6971863

IUPAC6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)[NH+]3CCCC3)cc2c1
InChIInChI=1S/C22H30N6O2/c1-5-22(3,4)28-20(24-25-26-28)19(27-11-7-8-12-27)17-14-15-13-16(30-6-2)9-10-18(15)23-21(17)29/h9-10,13-14,19H,5-8,11-12H2,1-4H3,(H,23,29)/p+1/t19-/m0/s1
InChIKeyJKCGGCRXBDXATA-IBGZPJMESA-O
MW411.53 g/mol
LogP1.83
Rot. Bonds7

About 6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one

6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one (PubChem CID 6971863) has the molecular formula C22H31N6O2+ and a molecular weight of 411.53 g/mol. Its IUPAC name is 6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
PubChem CID6971863
Molecular FormulaC22H31N6O2+
Molecular Weight411.53 g/mol
Exact Mass411.25
IUPAC Name6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)[NH+]3CCCC3)cc2c1
InChIInChI=1S/C22H30N6O2/c1-5-22(3,4)28-20(24-25-26-28)19(27-11-7-8-12-27)17-14-15-13-16(30-6-2)9-10-18(15)23-21(17)29/h9-10,13-14,19H,5-8,11-12H2,1-4H3,(H,23,29)/p+1/t19-/m0/s1
InChIKeyJKCGGCRXBDXATA-IBGZPJMESA-O
XLogP1.83
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 7273011
7-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6971916
6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 1160267
3-[[benzyl(ethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3183373
6-ethoxy-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-propylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 1160212
6-ethoxy-3-[(S)-(4-hydroxypiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1160226
3-[3,4-dihydro-2H-quinolin-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3183457
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
3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-6-methoxy-1H-quinolin-2-one
CID 6970769
6-ethoxy-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 124899542
6-ethoxy-3-[[2-hydroxyethyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
CID 3204357
3-[(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
CID 3150414

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one?
The IUPAC name of 6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one (CID 6971863) is 6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one?
The canonical SMILES for 6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)[NH+]3CCCC3)cc2c1.
What is the InChIKey of 6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one?
The InChIKey is JKCGGCRXBDXATA-IBGZPJMESA-O. The full InChI is InChI=1S/C22H30N6O2/c1-5-22(3,4)28-20(24-25-26-28)19(27-11-7-8-12-27)17-14-15-13-16(30-6-2)9-10-18(15)23-21(17)29/h9-10,13-14,19H,5-8,11-12H2,1-4H3,(H,23,29)/p+1/t19-/m0/s1.
What are the key properties of 6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one?
6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one has a molecular weight of 411.53 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 6971863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).