8-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

C23H28N6O4 — CID 1161337

IUPAC8-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESO=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)N1CCCCC1)OCCO3
InChIInChI=1S/C23H28N6O4/c30-23-17(11-15-12-19-20(13-18(15)24-23)33-10-9-32-19)21(28-6-2-1-3-7-28)22-25-26-27-29(22)14-16-5-4-8-31-16/h11-13,16,21H,1-10,14H2,(H,24,30)/t16-,21+/m1/s1
InChIKeyCBCGIPGYZBYNEK-IERDGZPVSA-N
MW452.52 g/mol
LogP2.04
Rot. Bonds5

About 8-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

8-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 1161337) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is 8-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

Compound Name8-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID1161337
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Name8-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESO=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)N1CCCCC1)OCCO3
InChIInChI=1S/C23H28N6O4/c30-23-17(11-15-12-19-20(13-18(15)24-23)33-10-9-32-19)21(28-6-2-1-3-7-28)22-25-26-27-29(22)14-16-5-4-8-31-16/h11-13,16,21H,1-10,14H2,(H,24,30)/t16-,21+/m1/s1
InChIKeyCBCGIPGYZBYNEK-IERDGZPVSA-N
XLogP2.04
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one with MolForge

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Related Compounds

3-[azepan-1-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3688483
7-[(S)-(4-hydroxypiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161042
7-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161119
8-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3183731
8-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 28605441
6,7-dimethyl-3-[(S)-morpholin-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1148719
6-methoxy-3-[(R)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1147983
7-[(R)-(4-benzylpiperidin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1160862
6,7-dimethyl-3-[(R)-(4-methylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1148734
7-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183607
7-methoxy-3-[(R)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 1145902
7-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183703

Frequently Asked Questions

What is the IUPAC name of 8-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The IUPAC name of 8-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 1161337) is 8-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.
What is the SMILES notation for 8-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The canonical SMILES for 8-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)N1CCCCC1)OCCO3.
What is the InChIKey of 8-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The InChIKey is CBCGIPGYZBYNEK-IERDGZPVSA-N. The full InChI is InChI=1S/C23H28N6O4/c30-23-17(11-15-12-19-20(13-18(15)24-23)33-10-9-32-19)21(28-6-2-1-3-7-28)22-25-26-27-29(22)14-16-5-4-8-31-16/h11-13,16,21H,1-10,14H2,(H,24,30)/t16-,21+/m1/s1.
What are the key properties of 8-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
8-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 452.52 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 1161337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).