3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

C25H34N6O2 — CID 655151

IUPAC3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc(CN(Cc3nnnn3C3CCCCC3)CC3CCCO3)c(=O)[nH]c2cc1C
InChIInChI=1S/C25H34N6O2/c1-17-11-19-13-20(25(32)26-23(19)12-18(17)2)14-30(15-22-9-6-10-33-22)16-24-27-28-29-31(24)21-7-4-3-5-8-21/h11-13,21-22H,3-10,14-16H2,1-2H3,(H,26,32)
InChIKeyHKEAGBXOSPBYHH-UHFFFAOYSA-N
MW450.59 g/mol
LogP3.82
Rot. Bonds7

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

3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 655151) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
PubChem CID655151
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc(CN(Cc3nnnn3C3CCCCC3)CC3CCCO3)c(=O)[nH]c2cc1C
InChIInChI=1S/C25H34N6O2/c1-17-11-19-13-20(25(32)26-23(19)12-18(17)2)14-30(15-22-9-6-10-33-22)16-24-27-28-29-31(24)21-7-4-3-5-8-21/h11-13,21-22H,3-10,14-16H2,1-2H3,(H,26,32)
InChIKeyHKEAGBXOSPBYHH-UHFFFAOYSA-N
XLogP3.82
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 655151) is 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc(CN(Cc3nnnn3C3CCCCC3)CC3CCCO3)c(=O)[nH]c2cc1C.
What is the InChIKey of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The InChIKey is HKEAGBXOSPBYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-17-11-19-13-20(25(32)26-23(19)12-18(17)2)14-30(15-22-9-6-10-33-22)16-24-27-28-29-31(24)21-7-4-3-5-8-21/h11-13,21-22H,3-10,14-16H2,1-2H3,(H,26,32).
What are the key properties of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 450.59 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 655151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).