3-[(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one

C25H29N7O — CID 647943

IUPAC3-[(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
SMILESCCN1CCN(C(c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C25H29N7O/c1-3-30-12-14-31(15-13-30)23(21-16-20-11-7-8-18(2)22(20)26-25(21)33)24-27-28-29-32(24)17-19-9-5-4-6-10-19/h4-11,16,23H,3,12-15,17H2,1-2H3,(H,26,33)
InChIKeySGWOYAKREXNCGQ-UHFFFAOYSA-N
MW443.56 g/mol
LogP2.60
Rot. Bonds6

About 3-[(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one

3-[(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 647943) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 3-[(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
PubChem CID647943
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name3-[(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
SMILESCCN1CCN(C(c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C25H29N7O/c1-3-30-12-14-31(15-13-30)23(21-16-20-11-7-8-18(2)22(20)26-25(21)33)24-27-28-29-32(24)17-19-9-5-4-6-10-19/h4-11,16,23H,3,12-15,17H2,1-2H3,(H,26,33)
InChIKeySGWOYAKREXNCGQ-UHFFFAOYSA-N
XLogP2.60
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one (CID 647943) is 3-[(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one is CCN1CCN(C(c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1.
What is the InChIKey of 3-[(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is SGWOYAKREXNCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-3-30-12-14-31(15-13-30)23(21-16-20-11-7-8-18(2)22(20)26-25(21)33)24-27-28-29-32(24)17-19-9-5-4-6-10-19/h4-11,16,23H,3,12-15,17H2,1-2H3,(H,26,33).
What are the key properties of 3-[(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one?
3-[(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 443.56 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 647943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).