6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one

C26H31N7O3 — CID 28503440

IUPAC6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCN(c4ccccc4)CC3)cc2c1
InChIInChI=1S/C26H31N7O3/c1-3-36-21-9-10-23-19(17-21)18-22(26(34)27-23)24(25-28-29-30-33(25)15-16-35-2)32-13-11-31(12-14-32)20-7-5-4-6-8-20/h4-10,17-18,24H,3,11-16H2,1-2H3,(H,27,34)/t24-/m0/s1
InChIKeyORDWOGBTLRJIGS-DEOSSOPVSA-N
MW489.58 g/mol
LogP2.47
Rot. Bonds9

About 6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one

6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one (PubChem CID 28503440) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
PubChem CID28503440
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCN(c4ccccc4)CC3)cc2c1
InChIInChI=1S/C26H31N7O3/c1-3-36-21-9-10-23-19(17-21)18-22(26(34)27-23)24(25-28-29-30-33(25)15-16-35-2)32-13-11-31(12-14-32)20-7-5-4-6-8-20/h4-10,17-18,24H,3,11-16H2,1-2H3,(H,27,34)/t24-/m0/s1
InChIKeyORDWOGBTLRJIGS-DEOSSOPVSA-N
XLogP2.47
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-methoxy-3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 3150361
6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 7273018
3-[(R)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 28503427
6-ethyl-3-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 28503240
3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
CID 3150422
3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1375267
3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 28503416
3-[(R)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 28503422
7-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 40587326
6-methoxy-3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 98100892
6-ethoxy-3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 98100776
6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 1471129

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one?
The IUPAC name of 6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one (CID 28503440) is 6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCN(c4ccccc4)CC3)cc2c1.
What is the InChIKey of 6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one?
The InChIKey is ORDWOGBTLRJIGS-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-3-36-21-9-10-23-19(17-21)18-22(26(34)27-23)24(25-28-29-30-33(25)15-16-35-2)32-13-11-31(12-14-32)20-7-5-4-6-8-20/h4-10,17-18,24H,3,11-16H2,1-2H3,(H,27,34)/t24-/m0/s1.
What are the key properties of 6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one?
6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one has a molecular weight of 489.58 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 28503440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).