3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one

C26H31N7O2 — CID 28607584

IUPAC3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H31N7O2/c1-18-9-10-19(2)23-21(18)17-22(26(34)27-23)24(25-28-29-30-33(25)15-16-35-3)32-13-11-31(12-14-32)20-7-5-4-6-8-20/h4-10,17,24H,11-16H2,1-3H3,(H,27,34)/t24-/m0/s1
InChIKeyFEUQWWFDUQHZND-DEOSSOPVSA-N
MW473.58 g/mol
LogP2.69
Rot. Bonds7

About 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 28607584) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID28607584
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H31N7O2/c1-18-9-10-19(2)23-21(18)17-22(26(34)27-23)24(25-28-29-30-33(25)15-16-35-3)32-13-11-31(12-14-32)20-7-5-4-6-8-20/h4-10,17,24H,11-16H2,1-3H3,(H,27,34)/t24-/m0/s1
InChIKeyFEUQWWFDUQHZND-DEOSSOPVSA-N
XLogP2.69
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3187522
3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3187501
3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3187527
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-morpholin-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one
CID 7130065
3-[(R)-[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1470734
3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1159058
3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3150258
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1074388
3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1470688
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3195725
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
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 7272941

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 28607584) is 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one is COCCn1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is FEUQWWFDUQHZND-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-18-9-10-19(2)23-21(18)17-22(26(34)27-23)24(25-28-29-30-33(25)15-16-35-3)32-13-11-31(12-14-32)20-7-5-4-6-8-20/h4-10,17,24H,11-16H2,1-3H3,(H,27,34)/t24-/m0/s1.
What are the key properties of 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one?
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 473.58 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 28607584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).