3-[[(2-chlorophenyl)methyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

C25H27ClN6O — CID 3200398

IUPAC3-[[(2-chlorophenyl)methyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)Cc3nnnn3C3CCCC3)cc2c1
InChIInChI=1S/C25H27ClN6O/c1-17-10-11-23-19(12-17)13-20(25(33)27-23)15-31(14-18-6-2-5-9-22(18)26)16-24-28-29-30-32(24)21-7-3-4-8-21/h2,5-6,9-13,21H,3-4,7-8,14-16H2,1H3,(H,27,33)
InChIKeyJTSZJEQHDQATAF-UHFFFAOYSA-N
MW462.99 g/mol
LogP4.79
Rot. Bonds7

About 3-[[(2-chlorophenyl)methyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[(2-chlorophenyl)methyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3200398) has the molecular formula C25H27ClN6O and a molecular weight of 462.99 g/mol. Its IUPAC name is 3-[[(2-chlorophenyl)methyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(2-chlorophenyl)methyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID3200398
Molecular FormulaC25H27ClN6O
Molecular Weight462.99 g/mol
Exact Mass462.19
IUPAC Name3-[[(2-chlorophenyl)methyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)Cc3nnnn3C3CCCC3)cc2c1
InChIInChI=1S/C25H27ClN6O/c1-17-10-11-23-19(12-17)13-20(25(33)27-23)15-31(14-18-6-2-5-9-22(18)26)16-24-28-29-30-32(24)21-7-3-4-8-21/h2,5-6,9-13,21H,3-4,7-8,14-16H2,1H3,(H,27,33)
InChIKeyJTSZJEQHDQATAF-UHFFFAOYSA-N
XLogP4.79
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.99
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-chlorophenyl)methyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(2-chlorophenyl)methyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (CID 3200398) is 3-[[(2-chlorophenyl)methyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(2-chlorophenyl)methyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(2-chlorophenyl)methyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)Cc3nnnn3C3CCCC3)cc2c1.
What is the InChIKey of 3-[[(2-chlorophenyl)methyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is JTSZJEQHDQATAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O/c1-17-10-11-23-19(12-17)13-20(25(33)27-23)15-31(14-18-6-2-5-9-22(18)26)16-24-28-29-30-32(24)21-7-3-4-8-21/h2,5-6,9-13,21H,3-4,7-8,14-16H2,1H3,(H,27,33).
What are the key properties of 3-[[(2-chlorophenyl)methyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[(2-chlorophenyl)methyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 462.99 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-chlorophenyl)methyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3200398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).