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

C20H27N7O2 — CID 3695231

IUPAC3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCN(C)CC1
InChIInChI=1S/C20H27N7O2/c1-14-4-5-17-15(12-14)13-16(20(28)21-17)18(26-8-6-25(2)7-9-26)19-22-23-24-27(19)10-11-29-3/h4-5,12-13,18H,6-11H2,1-3H3,(H,21,28)
InChIKeyZFRZKBHFVXEDNB-UHFFFAOYSA-N
MW397.48 g/mol
LogP0.81
Rot. Bonds6

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

3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3695231) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
PubChem CID3695231
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCN(C)CC1
InChIInChI=1S/C20H27N7O2/c1-14-4-5-17-15(12-14)13-16(20(28)21-17)18(26-8-6-25(2)7-9-26)19-22-23-24-27(19)10-11-29-3/h4-5,12-13,18H,6-11H2,1-3H3,(H,21,28)
InChIKeyZFRZKBHFVXEDNB-UHFFFAOYSA-N
XLogP0.81
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 7116827
3-[(R)-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 11880518
3-[(S)-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 11880516
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 28503168
3-[(4-benzhydrylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3150077
3-[(R)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 28503427
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 7272941
6-methoxy-3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 3150361
6-ethyl-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 7272883
3-[(R)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 28608440
6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 7273018
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3150079

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one (CID 3695231) is 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCN(C)CC1.
What is the InChIKey of 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is ZFRZKBHFVXEDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c1-14-4-5-17-15(12-14)13-16(20(28)21-17)18(26-8-6-25(2)7-9-26)19-22-23-24-27(19)10-11-29-3/h4-5,12-13,18H,6-11H2,1-3H3,(H,21,28).
What are the key properties of 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 397.48 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3695231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).