3-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

C28H35N7O2 — CID 3150237

IUPAC3-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(N2CCN(C(c3cc4cc(C)cc(C)c4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)cc1
InChIInChI=1S/C28H35N7O2/c1-18-15-19(2)24-20(16-18)17-23(27(36)29-24)25(26-30-31-32-35(26)28(3,4)5)34-13-11-33(12-14-34)21-7-9-22(37-6)10-8-21/h7-10,15-17,25H,11-14H2,1-6H3,(H,29,36)
InChIKeyDIYIMEIMWQGIIB-UHFFFAOYSA-N
MW501.64 g/mol
LogP3.81
Rot. Bonds5

About 3-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 3150237) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID3150237
Molecular FormulaC28H35N7O2
Molecular Weight501.64 g/mol
Exact Mass501.29
IUPAC Name3-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(N2CCN(C(c3cc4cc(C)cc(C)c4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)cc1
InChIInChI=1S/C28H35N7O2/c1-18-15-19(2)24-20(16-18)17-23(27(36)29-24)25(26-30-31-32-35(26)28(3,4)5)34-13-11-33(12-14-34)21-7-9-22(37-6)10-8-21/h7-10,15-17,25H,11-14H2,1-6H3,(H,29,36)
InChIKeyDIYIMEIMWQGIIB-UHFFFAOYSA-N
XLogP3.81
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1074366
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1074359
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1074286
3-[(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3187416
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1145587
3-[(R)-azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 7130019
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1373758
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1074515
7-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3187918
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 28607465
3-[(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3150138
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1074388

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 3150237) is 3-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is COc1ccc(N2CCN(C(c3cc4cc(C)cc(C)c4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)cc1.
What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is DIYIMEIMWQGIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-18-15-19(2)24-20(16-18)17-23(27(36)29-24)25(26-30-31-32-35(26)28(3,4)5)34-13-11-33(12-14-34)21-7-9-22(37-6)10-8-21/h7-10,15-17,25H,11-14H2,1-6H3,(H,29,36).
What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
3-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 501.64 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3150237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).