8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one

C21H27N6O2+ — CID 6970492

IUPAC8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
SMILESCc1cccc2cc(C(c3nnnn3C[C@H]3CCCO3)[NH+]3CCCC3)c(=O)[nH]c12
InChIInChI=1S/C21H26N6O2/c1-14-6-4-7-15-12-17(21(28)22-18(14)15)19(26-9-2-3-10-26)20-23-24-25-27(20)13-16-8-5-11-29-16/h4,6-7,12,16,19H,2-3,5,8-11,13H2,1H3,(H,22,28)/p+1/t16-,19?/m1/s1
InChIKeyKQNNSIXXWJDFFK-VTBWFHPJSA-O
MW395.49 g/mol
LogP0.77
Rot. Bonds5

About 8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one

8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one (PubChem CID 6970492) has the molecular formula C21H27N6O2+ and a molecular weight of 395.49 g/mol. Its IUPAC name is 8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
PubChem CID6970492
Molecular FormulaC21H27N6O2+
Molecular Weight395.49 g/mol
Exact Mass395.22
IUPAC Name8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
SMILESCc1cccc2cc(C(c3nnnn3C[C@H]3CCCO3)[NH+]3CCCC3)c(=O)[nH]c12
InChIInChI=1S/C21H26N6O2/c1-14-6-4-7-15-12-17(21(28)22-18(14)15)19(26-9-2-3-10-26)20-23-24-25-27(20)13-16-8-5-11-29-16/h4,6-7,12,16,19H,2-3,5,8-11,13H2,1H3,(H,22,28)/p+1/t16-,19?/m1/s1
InChIKeyKQNNSIXXWJDFFK-VTBWFHPJSA-O
XLogP0.77
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
8-methyl-3-[(S)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 1145175
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
6,8-dimethyl-3-[(S)-morpholin-4-ium-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 6970601
8-methyl-3-[morpholin-4-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 649247
8-methyl-3-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1145189
7-methoxy-3-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 6970639
6-methoxy-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 6970790
3-[(S)-[benzyl(2-phenylethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 6551167
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
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-[(4-benzylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3175264

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one?
The IUPAC name of 8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one (CID 6970492) is 8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one.
What is the SMILES notation for 8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one?
The canonical SMILES for 8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one is Cc1cccc2cc(C(c3nnnn3C[C@H]3CCCO3)[NH+]3CCCC3)c(=O)[nH]c12.
What is the InChIKey of 8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one?
The InChIKey is KQNNSIXXWJDFFK-VTBWFHPJSA-O. The full InChI is InChI=1S/C21H26N6O2/c1-14-6-4-7-15-12-17(21(28)22-18(14)15)19(26-9-2-3-10-26)20-23-24-25-27(20)13-16-8-5-11-29-16/h4,6-7,12,16,19H,2-3,5,8-11,13H2,1H3,(H,22,28)/p+1/t16-,19?/m1/s1.
What are the key properties of 8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one?
8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one has a molecular weight of 395.49 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 6970492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).