3-[(R)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

C28H33N7O3 — CID 1147672

IUPAC3-[(R)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCOc1ccccc1N1CCN([C@H](c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1
InChIInChI=1S/C28H33N7O3/c1-19-9-10-20-17-22(28(36)29-23(20)16-19)26(27-30-31-32-35(27)18-21-6-5-15-38-21)34-13-11-33(12-14-34)24-7-3-4-8-25(24)37-2/h3-4,7-10,16-17,21,26H,5-6,11-15,18H2,1-2H3,(H,29,36)/t21-,26-/m1/s1
InChIKeyAWCTZHRCAKAFSY-QFQXNSOFSA-N
MW515.62 g/mol
LogP2.92
Rot. Bonds7

About 3-[(R)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

3-[(R)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 1147672) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 3-[(R)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID1147672
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC Name3-[(R)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCOc1ccccc1N1CCN([C@H](c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1
InChIInChI=1S/C28H33N7O3/c1-19-9-10-20-17-22(28(36)29-23(20)16-19)26(27-30-31-32-35(27)18-21-6-5-15-38-21)34-13-11-33(12-14-34)24-7-3-4-8-25(24)37-2/h3-4,7-10,16-17,21,26H,5-6,11-15,18H2,1-2H3,(H,29,36)/t21-,26-/m1/s1
InChIKeyAWCTZHRCAKAFSY-QFQXNSOFSA-N
XLogP2.92
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(R)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3175189
7-methoxy-3-[(R)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1145969
3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 1147656
3-[[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175331
3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 3183307
7-methyl-3-[(4-methylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 3176485
3-[(S)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1149069
3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1159322
3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 1147693
3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3182463
7-methoxy-3-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1145974
7-methoxy-3-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1145977

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (CID 1147672) is 3-[(R)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is COc1ccccc1N1CCN([C@H](c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1.
What is the InChIKey of 3-[(R)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is AWCTZHRCAKAFSY-QFQXNSOFSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-19-9-10-20-17-22(28(36)29-23(20)16-19)26(27-30-31-32-35(27)18-21-6-5-15-38-21)34-13-11-33(12-14-34)24-7-3-4-8-25(24)37-2/h3-4,7-10,16-17,21,26H,5-6,11-15,18H2,1-2H3,(H,29,36)/t21-,26-/m1/s1.
What are the key properties of 3-[(R)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
3-[(R)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 515.62 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1147672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).