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

C21H26N6O2 — CID 1145175

IUPAC8-methyl-3-[(S)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
SMILESCc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCCC3)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)/t16-,19-/m0/s1
InChIKeyKQNNSIXXWJDFFK-LPHOPBHVSA-N
MW394.48 g/mol
LogP2.19
Rot. Bonds5

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

8-methyl-3-[(S)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one (PubChem CID 1145175) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 8-methyl-3-[(S)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name8-methyl-3-[(S)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
PubChem CID1145175
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name8-methyl-3-[(S)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
SMILESCc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCCC3)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)/t16-,19-/m0/s1
InChIKeyKQNNSIXXWJDFFK-LPHOPBHVSA-N
XLogP2.19
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
3-[(4-benzylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3175264
3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1145223
3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1158407
3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3182764
7,8-dimethyl-3-[(S)-morpholin-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1145373
8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 6970492
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3182888
3-[azepan-1-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3688483
6,8-dimethyl-3-[(R)-morpholin-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1145658
3-[(4-benzylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3175412

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[(S)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one?
The IUPAC name of 8-methyl-3-[(S)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one (CID 1145175) is 8-methyl-3-[(S)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one.
What is the SMILES notation for 8-methyl-3-[(S)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one?
The canonical SMILES for 8-methyl-3-[(S)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one is Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCCC3)c(=O)[nH]c12.
What is the InChIKey of 8-methyl-3-[(S)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one?
The InChIKey is KQNNSIXXWJDFFK-LPHOPBHVSA-N. 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)/t16-,19-/m0/s1.
What are the key properties of 8-methyl-3-[(S)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one?
8-methyl-3-[(S)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one has a molecular weight of 394.48 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[(S)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 1145175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).