3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

C27H33N7O2 — CID 3150079

IUPAC3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C27H33N7O2/c1-18-8-9-21-17-22(27(35)28-23(21)16-18)25(26-29-30-31-34(26)14-15-36-4)33-12-10-32(11-13-33)24-7-5-6-19(2)20(24)3/h5-9,16-17,25H,10-15H2,1-4H3,(H,28,35)
InChIKeyGOZWAGJBTLAYNX-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.00
Rot. Bonds7

About 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 3150079) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID3150079
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C27H33N7O2/c1-18-8-9-21-17-22(27(35)28-23(21)16-18)25(26-29-30-31-34(26)14-15-36-4)33-12-10-32(11-13-33)24-7-5-6-19(2)20(24)3/h5-9,16-17,25H,10-15H2,1-4H3,(H,28,35)
InChIKeyGOZWAGJBTLAYNX-UHFFFAOYSA-N
XLogP3.00
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 3150343
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]-6,7-dimethoxy-1H-quinolin-2-one
CID 28608440
3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 28503374
1-(2,3-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
CID 3209279
3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3695231
3-[(R)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 28503427
ethyl 1-[[1-(2-methoxyethyl)tetrazol-5-yl]-(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 3187211
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 7116827
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 7272941
3-[(R)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 28607026
1-(2,3-dimethylphenyl)-4-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine
CID 7388500

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (CID 3150079) is 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is GOZWAGJBTLAYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-18-8-9-21-17-22(27(35)28-23(21)16-18)25(26-29-30-31-34(26)14-15-36-4)33-12-10-32(11-13-33)24-7-5-6-19(2)20(24)3/h5-9,16-17,25H,10-15H2,1-4H3,(H,28,35).
What are the key properties of 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 487.61 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3150079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).