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

C30H37N7O — CID 3183072

IUPAC3-[(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c(N2CCN(C(c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C3CCCC3)CC2)c1
InChIInChI=1S/C30H37N7O/c1-19-9-10-21(3)27(17-19)35-11-13-36(14-12-35)28(29-32-33-34-37(29)23-7-5-6-8-23)25-18-24-22(4)15-20(2)16-26(24)31-30(25)38/h9-10,15-18,23,28H,5-8,11-14H2,1-4H3,(H,31,38)
InChIKeyZUNUFMLLPUBZIE-UHFFFAOYSA-N
MW511.67 g/mol
LogP4.77
Rot. Bonds5

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

3-[(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 3183072) has the molecular formula C30H37N7O and a molecular weight of 511.67 g/mol. Its IUPAC name is 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID3183072
Molecular FormulaC30H37N7O
Molecular Weight511.67 g/mol
Exact Mass511.31
IUPAC Name3-[(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c(N2CCN(C(c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C3CCCC3)CC2)c1
InChIInChI=1S/C30H37N7O/c1-19-9-10-21(3)27(17-19)35-11-13-36(14-12-35)28(29-32-33-34-37(29)23-7-5-6-8-23)25-18-24-22(4)15-20(2)16-26(24)31-30(25)38/h9-10,15-18,23,28H,5-8,11-14H2,1-4H3,(H,31,38)
InChIKeyZUNUFMLLPUBZIE-UHFFFAOYSA-N
XLogP4.77
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3183053
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 1156955
3-[(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3176885
3-[(S)-(1-cyclopentyltetrazol-5-yl)-morpholin-4-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1149118
3-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3176887
3-[(1-tert-butyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3187602
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1158436
7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161013
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 28604693
3-[(S)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1159118
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 6551215
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 1146811

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 3183072) is 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c(N2CCN(C(c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C3CCCC3)CC2)c1.
What is the InChIKey of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is ZUNUFMLLPUBZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O/c1-19-9-10-21(3)27(17-19)35-11-13-36(14-12-35)28(29-32-33-34-37(29)23-7-5-6-8-23)25-18-24-22(4)15-20(2)16-26(24)31-30(25)38/h9-10,15-18,23,28H,5-8,11-14H2,1-4H3,(H,31,38).
What are the key properties of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 511.67 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3183072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).