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

C25H28N6O — CID 644452

IUPAC3-[[(1-benzyltetrazol-5-yl)methyl-cyclopentylamino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(CN(Cc3nnnn3Cc3ccccc3)C3CCCC3)c(=O)[nH]c12
InChIInChI=1S/C25H28N6O/c1-18-8-7-11-20-14-21(25(32)26-24(18)20)16-30(22-12-5-6-13-22)17-23-27-28-29-31(23)15-19-9-3-2-4-10-19/h2-4,7-11,14,22H,5-6,12-13,15-17H2,1H3,(H,26,32)
InChIKeyGKUQGTGAOFCZFJ-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.82
Rot. Bonds7

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

3-[[(1-benzyltetrazol-5-yl)methyl-cyclopentylamino]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 644452) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-[[(1-benzyltetrazol-5-yl)methyl-cyclopentylamino]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-benzyltetrazol-5-yl)methyl-cyclopentylamino]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID644452
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name3-[[(1-benzyltetrazol-5-yl)methyl-cyclopentylamino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(CN(Cc3nnnn3Cc3ccccc3)C3CCCC3)c(=O)[nH]c12
InChIInChI=1S/C25H28N6O/c1-18-8-7-11-20-14-21(25(32)26-24(18)20)16-30(22-12-5-6-13-22)17-23-27-28-29-31(23)15-19-9-3-2-4-10-19/h2-4,7-11,14,22H,5-6,12-13,15-17H2,1H3,(H,26,32)
InChIKeyGKUQGTGAOFCZFJ-UHFFFAOYSA-N
XLogP3.82
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-benzyltetrazol-5-yl)methyl-cyclopentylamino]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-benzyltetrazol-5-yl)methyl-cyclopentylamino]methyl]-8-methyl-1H-quinolin-2-one (CID 644452) is 3-[[(1-benzyltetrazol-5-yl)methyl-cyclopentylamino]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-benzyltetrazol-5-yl)methyl-cyclopentylamino]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-benzyltetrazol-5-yl)methyl-cyclopentylamino]methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc(CN(Cc3nnnn3Cc3ccccc3)C3CCCC3)c(=O)[nH]c12.
What is the InChIKey of 3-[[(1-benzyltetrazol-5-yl)methyl-cyclopentylamino]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is GKUQGTGAOFCZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-18-8-7-11-20-14-21(25(32)26-24(18)20)16-30(22-12-5-6-13-22)17-23-27-28-29-31(23)15-19-9-3-2-4-10-19/h2-4,7-11,14,22H,5-6,12-13,15-17H2,1H3,(H,26,32).
What are the key properties of 3-[[(1-benzyltetrazol-5-yl)methyl-cyclopentylamino]methyl]-8-methyl-1H-quinolin-2-one?
3-[[(1-benzyltetrazol-5-yl)methyl-cyclopentylamino]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 428.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-benzyltetrazol-5-yl)methyl-cyclopentylamino]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 644452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).