3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one

C27H33N7O2 — CID 3150422

IUPAC3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)cc2c1
InChIInChI=1S/C27H33N7O2/c1-5-36-21-11-12-23-19(17-21)18-22(26(35)28-23)24(25-29-30-31-34(25)27(2,3)4)33-15-13-32(14-16-33)20-9-7-6-8-10-20/h6-12,17-18,24H,5,13-16H2,1-4H3,(H,28,35)
InChIKeyJHDUXPQYADALKE-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.58
Rot. Bonds6

About 3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one

3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 3150422) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
PubChem CID3150422
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)cc2c1
InChIInChI=1S/C27H33N7O2/c1-5-36-21-11-12-23-19(17-21)18-22(26(35)28-23)24(25-29-30-31-34(25)27(2,3)4)33-15-13-32(14-16-33)20-9-7-6-8-10-20/h6-12,17-18,24H,5,13-16H2,1-4H3,(H,28,35)
InChIKeyJHDUXPQYADALKE-UHFFFAOYSA-N
XLogP3.58
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1074169
3-[(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
CID 3150414
6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 28503440
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1074515
6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 1157824
3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1375267
6-ethoxy-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-propylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 1160212
6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 1160267
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1373758
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 28606465
6-ethoxy-3-[(S)-(4-hydroxypiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1160226
7-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3187918

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one (CID 3150422) is 3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)cc2c1.
What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one?
The InChIKey is JHDUXPQYADALKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-5-36-21-11-12-23-19(17-21)18-22(26(35)28-23)24(25-29-30-31-34(25)27(2,3)4)33-15-13-32(14-16-33)20-9-7-6-8-10-20/h6-12,17-18,24H,5,13-16H2,1-4H3,(H,28,35).
What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one?
3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 487.61 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 3150422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).