6-methyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one

C23H31N6O2+ — CID 6970436

IUPAC6-methyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCC(C)CC3)cc2c1
InChIInChI=1S/C23H30N6O2/c1-15-7-9-28(10-8-15)21(22-25-26-27-29(22)14-18-4-3-11-31-18)19-13-17-12-16(2)5-6-20(17)24-23(19)30/h5-6,12-13,15,18,21H,3-4,7-11,14H2,1-2H3,(H,24,30)/p+1/t18-,21-/m0/s1
InChIKeyUXRAAXMIBDEZGO-RXVVDRJESA-O
MW423.54 g/mol
LogP1.41
Rot. Bonds5

About 6-methyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one

6-methyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one (PubChem CID 6970436) has the molecular formula C23H31N6O2+ and a molecular weight of 423.54 g/mol. Its IUPAC name is 6-methyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-methyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
PubChem CID6970436
Molecular FormulaC23H31N6O2+
Molecular Weight423.54 g/mol
Exact Mass423.25
IUPAC Name6-methyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCC(C)CC3)cc2c1
InChIInChI=1S/C23H30N6O2/c1-15-7-9-28(10-8-15)21(22-25-26-27-29(22)14-18-4-3-11-31-18)19-13-17-12-16(2)5-6-20(17)24-23(19)30/h5-6,12-13,15,18,21H,3-4,7-11,14H2,1-2H3,(H,24,30)/p+1/t18-,21-/m0/s1
InChIKeyUXRAAXMIBDEZGO-RXVVDRJESA-O
XLogP1.41
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-methyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

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)-azepan-1-ium-1-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 6970449
6-methoxy-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 6970790
6,7-dimethyl-3-[(R)-morpholin-4-ium-4-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 6970898
6,8-dimethyl-3-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 6970596
6,8-dimethyl-3-[(S)-morpholin-4-ium-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 6970601
6-methyl-3-[(S)-[(3S)-3-methylpiperidin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 7116423
7-methyl-3-[(4-methylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 3176485
8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 6970492
7-methoxy-3-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 6970639
3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 6970407
3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3182463

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one?
The IUPAC name of 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) is 6-methyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-methyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-methyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCC(C)CC3)cc2c1.
What is the InChIKey of 6-methyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one?
The InChIKey is UXRAAXMIBDEZGO-RXVVDRJESA-O. The full InChI is InChI=1S/C23H30N6O2/c1-15-7-9-28(10-8-15)21(22-25-26-27-29(22)14-18-4-3-11-31-18)19-13-17-12-16(2)5-6-20(17)24-23(19)30/h5-6,12-13,15,18,21H,3-4,7-11,14H2,1-2H3,(H,24,30)/p+1/t18-,21-/m0/s1.
What are the key properties of 6-methyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one?
6-methyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one has a molecular weight of 423.54 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 6970436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).