3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

C26H30N6O — CID 1171286

IUPAC3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc(CN(Cc3ccccc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C26H30N6O/c1-18-12-21-14-22(26(33)27-24(21)13-19(18)2)16-31(15-20-8-4-3-5-9-20)17-25-28-29-30-32(25)23-10-6-7-11-23/h3-5,8-9,12-14,23H,6-7,10-11,15-17H2,1-2H3,(H,27,33)
InChIKeyCXWJPBBLDOXDJU-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.45
Rot. Bonds7

About 3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 1171286) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
PubChem CID1171286
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc(CN(Cc3ccccc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C26H30N6O/c1-18-12-21-14-22(26(33)27-24(21)13-19(18)2)16-31(15-20-8-4-3-5-9-20)17-25-28-29-30-32(25)23-10-6-7-11-23/h3-5,8-9,12-14,23H,6-7,10-11,15-17H2,1-2H3,(H,27,33)
InChIKeyCXWJPBBLDOXDJU-UHFFFAOYSA-N
XLogP4.45
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 1171286) is 3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc(CN(Cc3ccccc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2cc1C.
What is the InChIKey of 3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The InChIKey is CXWJPBBLDOXDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-18-12-21-14-22(26(33)27-24(21)13-19(18)2)16-31(15-20-8-4-3-5-9-20)17-25-28-29-30-32(25)23-10-6-7-11-23/h3-5,8-9,12-14,23H,6-7,10-11,15-17H2,1-2H3,(H,27,33).
What are the key properties of 3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 442.57 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1171286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).