3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

C29H35N7O3 — CID 3176934

IUPAC3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(N2CCN(C(c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3CC3CCCO3)CC2)cc1
InChIInChI=1S/C29H35N7O3/c1-19-15-20(2)24-17-25(29(37)30-26(24)16-19)27(28-31-32-33-36(28)18-23-5-4-14-39-23)35-12-10-34(11-13-35)21-6-8-22(38-3)9-7-21/h6-9,15-17,23,27H,4-5,10-14,18H2,1-3H3,(H,30,37)
InChIKeyXCUMOWSHSDKMQI-UHFFFAOYSA-N
MW529.65 g/mol
LogP3.23
Rot. Bonds7

About 3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 3176934) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID3176934
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC Name3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(N2CCN(C(c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3CC3CCCO3)CC2)cc1
InChIInChI=1S/C29H35N7O3/c1-19-15-20(2)24-17-25(29(37)30-26(24)16-19)27(28-31-32-33-36(28)18-23-5-4-14-39-23)35-12-10-34(11-13-35)21-6-8-22(38-3)9-7-21/h6-9,15-17,23,27H,4-5,10-14,18H2,1-3H3,(H,30,37)
InChIKeyXCUMOWSHSDKMQI-UHFFFAOYSA-N
XLogP3.23
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 53.23
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-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1149406
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
3-[(R)-azepan-1-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1149368
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-[(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
3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1149419
3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1149423
3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1159130
3-[(4-benzhydrylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3176929
6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 3176678
3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 3183307

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 3176934) is 3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is COc1ccc(N2CCN(C(c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3CC3CCCO3)CC2)cc1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is XCUMOWSHSDKMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-19-15-20(2)24-17-25(29(37)30-26(24)16-19)27(28-31-32-33-36(28)18-23-5-4-14-39-23)35-12-10-34(11-13-35)21-6-8-22(38-3)9-7-21/h6-9,15-17,23,27H,4-5,10-14,18H2,1-3H3,(H,30,37).
What are the key properties of 3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 529.65 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3176934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).