3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one

C29H35N7O3 — CID 3175482

IUPAC3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCN(Cc4ccccc4)CC3)cc2c1
InChIInChI=1S/C29H35N7O3/c1-2-38-23-10-11-26-22(17-23)18-25(29(37)30-26)27(28-31-32-33-36(28)20-24-9-6-16-39-24)35-14-12-34(13-15-35)19-21-7-4-3-5-8-21/h3-5,7-8,10-11,17-18,24,27H,2,6,9,12-16,19-20H2,1H3,(H,30,37)
InChIKeyXSXVBNBEMWQPQK-UHFFFAOYSA-N
MW529.65 g/mol
LogP3.00
Rot. Bonds9

About 3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one

3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 3175482) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
PubChem CID3175482
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC Name3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCN(Cc4ccccc4)CC3)cc2c1
InChIInChI=1S/C29H35N7O3/c1-2-38-23-10-11-26-22(17-23)18-25(29(37)30-26)27(28-31-32-33-36(28)20-24-9-6-16-39-24)35-14-12-34(13-15-35)19-21-7-4-3-5-8-21/h3-5,7-8,10-11,17-18,24,27H,2,6,9,12-16,19-20H2,1H3,(H,30,37)
InChIKeyXSXVBNBEMWQPQK-UHFFFAOYSA-N
XLogP3.00
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1160133
3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 1147693
3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3183406
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-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148785
3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3175408
3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175332
6-methoxy-3-[(R)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1147983
3-[(S)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
CID 1160137
6-methoxy-3-[(S)-(4-methylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1147993
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1148496
3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1149079

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one (CID 3175482) is 3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCN(Cc4ccccc4)CC3)cc2c1.
What is the InChIKey of 3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
The InChIKey is XSXVBNBEMWQPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-2-38-23-10-11-26-22(17-23)18-25(29(37)30-26)27(28-31-32-33-36(28)20-24-9-6-16-39-24)35-14-12-34(13-15-35)19-21-7-4-3-5-8-21/h3-5,7-8,10-11,17-18,24,27H,2,6,9,12-16,19-20H2,1H3,(H,30,37).
What are the key properties of 3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 529.65 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 3175482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).