3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one

C28H33N7O3 — CID 1160181

IUPAC3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(O)cc4)CC3)cc2c1
InChIInChI=1S/C28H33N7O3/c1-2-38-23-11-12-25-19(17-23)18-24(28(37)29-25)26(27-30-31-32-35(27)21-5-3-4-6-21)34-15-13-33(14-16-34)20-7-9-22(36)10-8-20/h7-12,17-18,21,26,36H,2-6,13-16H2,1H3,(H,29,37)/t26-/m1/s1
InChIKeyNGUTZESPWQPACH-AREMUKBSSA-N
MW515.62 g/mol
LogP3.65
Rot. Bonds7

About 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one

3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 1160181) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
PubChem CID1160181
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC Name3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(O)cc4)CC3)cc2c1
InChIInChI=1S/C28H33N7O3/c1-2-38-23-11-12-25-19(17-23)18-24(28(37)29-25)26(27-30-31-32-35(27)21-5-3-4-6-21)34-15-13-33(14-16-34)20-7-9-22(36)10-8-20/h7-12,17-18,21,26,36H,2-6,13-16H2,1H3,(H,29,37)/t26-/m1/s1
InChIKeyNGUTZESPWQPACH-AREMUKBSSA-N
XLogP3.65
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1145783
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1147844
3-[(R)-(1-cyclopentyltetrazol-5-yl)-morpholin-4-ylmethyl]-6-ethoxy-1H-quinolin-2-one
CID 1145765
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1148171
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 6551215
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1160470
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1147851
3-[(1-cyclopentyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3183386
ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 3183447
7-[(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183606
3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144795
7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183705

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one (CID 1160181) is 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(O)cc4)CC3)cc2c1.
What is the InChIKey of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
The InChIKey is NGUTZESPWQPACH-AREMUKBSSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-2-38-23-11-12-25-19(17-23)18-24(28(37)29-25)26(27-30-31-32-35(27)21-5-3-4-6-21)34-15-13-33(14-16-34)20-7-9-22(36)10-8-20/h7-12,17-18,21,26,36H,2-6,13-16H2,1H3,(H,29,37)/t26-/m1/s1.
What are the key properties of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 515.62 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1160181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).