3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

C33H37N7O — CID 3195725

IUPAC3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1cccc(N2CCN(C(c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3CCc3ccccc3)CC2)c1C
InChIInChI=1S/C33H37N7O/c1-22-9-8-12-29(25(22)4)38-17-19-39(20-18-38)31(28-21-27-23(2)13-14-24(3)30(27)34-33(28)41)32-35-36-37-40(32)16-15-26-10-6-5-7-11-26/h5-14,21,31H,15-20H2,1-4H3,(H,34,41)
InChIKeyWLJIUIAVTYJFQV-UHFFFAOYSA-N
MW547.71 g/mol
LogP4.90
Rot. Bonds7

About 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 3195725) has the molecular formula C33H37N7O and a molecular weight of 547.71 g/mol. Its IUPAC name is 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID3195725
Molecular FormulaC33H37N7O
Molecular Weight547.71 g/mol
Exact Mass547.31
IUPAC Name3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1cccc(N2CCN(C(c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3CCc3ccccc3)CC2)c1C
InChIInChI=1S/C33H37N7O/c1-22-9-8-12-29(25(22)4)38-17-19-39(20-18-38)31(28-21-27-23(2)13-14-24(3)30(27)34-33(28)41)32-35-36-37-40(32)16-15-26-10-6-5-7-11-26/h5-14,21,31H,15-20H2,1-4H3,(H,34,41)
InChIKeyWLJIUIAVTYJFQV-UHFFFAOYSA-N
XLogP4.90
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.71
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(R)-[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1470734
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
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1470700
3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3195718
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]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 28607584
3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3187522
3-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3195607
3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 98099449
3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3192552

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 3195725) is 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1cccc(N2CCN(C(c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3CCc3ccccc3)CC2)c1C.
What is the InChIKey of 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is WLJIUIAVTYJFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O/c1-22-9-8-12-29(25(22)4)38-17-19-39(20-18-38)31(28-21-27-23(2)13-14-24(3)30(27)34-33(28)41)32-35-36-37-40(32)16-15-26-10-6-5-7-11-26/h5-14,21,31H,15-20H2,1-4H3,(H,34,41).
What are the key properties of 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 547.71 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3195725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).