3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one

C27H33N7O3 — CID 3150343

IUPAC3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C27H33N7O3/c1-18-6-5-7-24(19(18)2)32-10-12-33(13-11-32)25(26-29-30-31-34(26)14-15-36-3)22-17-20-16-21(37-4)8-9-23(20)28-27(22)35/h5-9,16-17,25H,10-15H2,1-4H3,(H,28,35)
InChIKeyHFWJGAWSLVDUMD-UHFFFAOYSA-N
MW503.61 g/mol
LogP2.70
Rot. Bonds8

About 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one

3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 3150343) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
PubChem CID3150343
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Name3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C27H33N7O3/c1-18-6-5-7-24(19(18)2)32-10-12-33(13-11-32)25(26-29-30-31-34(26)14-15-36-3)22-17-20-16-21(37-4)8-9-23(20)28-27(22)35/h5-9,16-17,25H,10-15H2,1-4H3,(H,28,35)
InChIKeyHFWJGAWSLVDUMD-UHFFFAOYSA-N
XLogP2.70
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3150079
6-methoxy-3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 3150361
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1074498
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)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 28503374
6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 28503440
6-ethyl-3-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 28503240
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 3195814
3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1471158
6-methoxy-3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 98100892
7-methoxy-3-[[1-(2-methoxyethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 4985118
3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3695231

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one (CID 3150343) is 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-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]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2cc(OC)ccc2[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]-6-methoxy-1H-quinolin-2-one?
The InChIKey is HFWJGAWSLVDUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-18-6-5-7-24(19(18)2)32-10-12-33(13-11-32)25(26-29-30-31-34(26)14-15-36-3)22-17-20-16-21(37-4)8-9-23(20)28-27(22)35/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]-6-methoxy-1H-quinolin-2-one?
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 503.61 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3150343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).