6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one

C29H35N7O3 — CID 3176678

IUPAC6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCN(c4ccc(OC)cc4)CC3)cc2c1
InChIInChI=1S/C29H35N7O3/c1-3-20-6-11-26-21(17-20)18-25(29(37)30-26)27(28-31-32-33-36(28)19-24-5-4-16-39-24)35-14-12-34(13-15-35)22-7-9-23(38-2)10-8-22/h6-11,17-18,24,27H,3-5,12-16,19H2,1-2H3,(H,30,37)
InChIKeyXAJBOOWRWDTIOG-UHFFFAOYSA-N
MW529.65 g/mol
LogP3.18
Rot. Bonds8

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

6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one (PubChem CID 3176678) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
PubChem CID3176678
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC Name6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCN(c4ccc(OC)cc4)CC3)cc2c1
InChIInChI=1S/C29H35N7O3/c1-3-20-6-11-26-21(17-20)18-25(29(37)30-26)27(28-31-32-33-36(28)19-24-5-4-16-39-24)35-14-12-34(13-15-35)22-7-9-23(38-2)10-8-22/h6-11,17-18,24,27H,3-5,12-16,19H2,1-2H3,(H,30,37)
InChIKeyXAJBOOWRWDTIOG-UHFFFAOYSA-N
XLogP3.18
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1148073
7-methoxy-3-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1145974
7-methoxy-3-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1145977
6-ethyl-3-[(S)-morpholin-4-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1148423
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
3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1157760
6-methoxy-3-[(R)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1147983
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-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3176934
6-ethyl-3-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 28503240
3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1160728
3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3175188

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?
The IUPAC name of 6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one (CID 3176678) is 6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCN(c4ccc(OC)cc4)CC3)cc2c1.
What is the InChIKey of 6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?
The InChIKey is XAJBOOWRWDTIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-3-20-6-11-26-21(17-20)18-25(29(37)30-26)27(28-31-32-33-36(28)19-24-5-4-16-39-24)35-14-12-34(13-15-35)22-7-9-23(38-2)10-8-22/h6-11,17-18,24,27H,3-5,12-16,19H2,1-2H3,(H,30,37).
What are the key properties of 6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?
6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one has a molecular weight of 529.65 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 3176678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).