3-[[(1-tert-butyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

C22H30N6O2 — CID 1170561

IUPAC3-[[(1-tert-butyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C(C)(C)C)C[C@@H]3CCCO3)cc2c1
InChIInChI=1S/C22H30N6O2/c1-15-7-8-19-16(10-15)11-17(21(29)23-19)12-27(13-18-6-5-9-30-18)14-20-24-25-26-28(20)22(2,3)4/h7-8,10-11,18H,5-6,9,12-14H2,1-4H3,(H,23,29)/t18-/m0/s1
InChIKeyFILAPUBHDAGHLC-SFHVURJKSA-N
MW410.52 g/mol
LogP2.76
Rot. Bonds6

About 3-[[(1-tert-butyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[(1-tert-butyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1170561) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[[(1-tert-butyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-tert-butyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID1170561
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name3-[[(1-tert-butyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C(C)(C)C)C[C@@H]3CCCO3)cc2c1
InChIInChI=1S/C22H30N6O2/c1-15-7-8-19-16(10-15)11-17(21(29)23-19)12-27(13-18-6-5-9-30-18)14-20-24-25-26-28(20)22(2,3)4/h7-8,10-11,18H,5-6,9,12-14H2,1-4H3,(H,23,29)/t18-/m0/s1
InChIKeyFILAPUBHDAGHLC-SFHVURJKSA-N
XLogP2.76
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170587
3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3213027
3-[[(1-tert-butyltetrazol-5-yl)methyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200452
5,7-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 1171381
3-[[(1-tert-butyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170562
3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170556
6-methyl-3-[[[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 6557705
6-methyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(oxolan-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3204275
3-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171291
3-[[(1-cyclohexyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171302
3-[[cyclopentyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170629
3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3186331

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-tert-butyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-tert-butyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (CID 1170561) is 3-[[(1-tert-butyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-tert-butyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-tert-butyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C(C)(C)C)C[C@@H]3CCCO3)cc2c1.
What is the InChIKey of 3-[[(1-tert-butyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is FILAPUBHDAGHLC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-15-7-8-19-16(10-15)11-17(21(29)23-19)12-27(13-18-6-5-9-30-18)14-20-24-25-26-28(20)22(2,3)4/h7-8,10-11,18H,5-6,9,12-14H2,1-4H3,(H,23,29)/t18-/m0/s1.
What are the key properties of 3-[[(1-tert-butyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[(1-tert-butyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 410.52 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-tert-butyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1170561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).