3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one

C29H36N6O4 — CID 1171024

IUPAC3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(CCN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1OC
InChIInChI=1S/C29H36N6O4/c1-19-7-9-22-15-23(29(36)30-28(22)20(19)2)16-34(12-11-21-8-10-25(37-3)26(14-21)38-4)18-27-31-32-33-35(27)17-24-6-5-13-39-24/h7-10,14-15,24H,5-6,11-13,16-18H2,1-4H3,(H,30,36)/t24-/m0/s1
InChIKeyJMWULLXTVHTBAB-DEOSSOPVSA-N
MW532.65 g/mol
LogP3.57
Rot. Bonds11

About 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 1171024) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
PubChem CID1171024
Molecular FormulaC29H36N6O4
Molecular Weight532.65 g/mol
Exact Mass532.28
IUPAC Name3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(CCN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1OC
InChIInChI=1S/C29H36N6O4/c1-19-7-9-22-15-23(29(36)30-28(22)20(19)2)16-34(12-11-21-8-10-25(37-3)26(14-21)38-4)18-27-31-32-33-35(27)17-24-6-5-13-39-24/h7-10,14-15,24H,5-6,11-13,16-18H2,1-4H3,(H,30,36)/t24-/m0/s1
InChIKeyJMWULLXTVHTBAB-DEOSSOPVSA-N
XLogP3.57
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1171238
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 98103476
7,8-dimethyl-3-[[2-morpholin-4-ylethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 3186251
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1464083
7-methoxy-3-[[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1171536
3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170811
6-methoxy-3-[[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1171637
7-methyl-3-[[(4-methylphenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 3199042
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
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-[[(4-fluorophenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 1170901
3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 98103539

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 1171024) is 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one is COc1ccc(CCN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1OC.
What is the InChIKey of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?
The InChIKey is JMWULLXTVHTBAB-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-19-7-9-22-15-23(29(36)30-28(22)20(19)2)16-34(12-11-21-8-10-25(37-3)26(14-21)38-4)18-27-31-32-33-35(27)17-24-6-5-13-39-24/h7-10,14-15,24H,5-6,11-13,16-18H2,1-4H3,(H,30,36)/t24-/m0/s1.
What are the key properties of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 532.65 g/mol, XLogP of 3.57, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1171024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).