3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one

C26H30N6O3 — CID 1170811

IUPAC3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCOc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C26H30N6O3/c1-18-5-8-20-13-21(26(33)27-24(20)12-18)15-31(14-19-6-9-22(34-2)10-7-19)17-25-28-29-30-32(25)16-23-4-3-11-35-23/h5-10,12-13,23H,3-4,11,14-17H2,1-2H3,(H,27,33)/t23-/m0/s1
InChIKeyGXDMBJURZNQOSB-QHCPKHFHSA-N
MW474.57 g/mol
LogP3.21
Rot. Bonds9

About 3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one

3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 1170811) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID1170811
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCOc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C26H30N6O3/c1-18-5-8-20-13-21(26(33)27-24(20)12-18)15-31(14-19-6-9-22(34-2)10-7-19)17-25-28-29-30-32(25)16-23-4-3-11-35-23/h5-10,12-13,23H,3-4,11,14-17H2,1-2H3,(H,27,33)/t23-/m0/s1
InChIKeyGXDMBJURZNQOSB-QHCPKHFHSA-N
XLogP3.21
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

7-methyl-3-[[(4-methylphenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 3199042
6-methoxy-3-[[(4-methylphenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 656258
3-[[(4-fluorophenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3186219
3-[[(4-methoxyphenyl)methyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171417
3-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170813
3-[[1,3-benzodioxol-5-ylmethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3186321
7-[[(4-methylphenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3709936
7-methoxy-3-[[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1171536
3-[[(2-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171328
3-[[cyclohexyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 1171532
6-methoxy-3-[[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1171637
3-[[1,3-benzodioxol-5-ylmethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3868413

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 1170811) is 3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1.
What is the InChIKey of 3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is GXDMBJURZNQOSB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-18-5-8-20-13-21(26(33)27-24(20)12-18)15-31(14-19-6-9-22(34-2)10-7-19)17-25-28-29-30-32(25)16-23-4-3-11-35-23/h5-10,12-13,23H,3-4,11,14-17H2,1-2H3,(H,27,33)/t23-/m0/s1.
What are the key properties of 3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 474.57 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1170811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).