2-[4-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide

C34H40N6O4 — CID 25188157

IUPAC2-[4-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
SMILESCOc1cccc(COc2ccc(CN3CCCN(CC(=O)Nc4ccc5c(c4)CCc4nnc(C)n4-5)CC3)cc2OC)c1
InChIInChI=1S/C34H40N6O4/c1-24-36-37-33-13-9-27-20-28(10-11-30(27)40(24)33)35-34(41)22-39-15-5-14-38(16-17-39)21-25-8-12-31(32(19-25)43-3)44-23-26-6-4-7-29(18-26)42-2/h4,6-8,10-12,18-20H,5,9,13-17,21-23H2,1-3H3,(H,35,41)
InChIKeyVHKBCHSHTRYEOA-UHFFFAOYSA-N
MW596.73 g/mol
LogP4.42
Rot. Bonds10

About 2-[4-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide

2-[4-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide (PubChem CID 25188157) has the molecular formula C34H40N6O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is 2-[4-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide.

Molecular Properties

Compound Name2-[4-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
PubChem CID25188157
Molecular FormulaC34H40N6O4
Molecular Weight596.73 g/mol
Exact Mass596.31
IUPAC Name2-[4-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
SMILESCOc1cccc(COc2ccc(CN3CCCN(CC(=O)Nc4ccc5c(c4)CCc4nnc(C)n4-5)CC3)cc2OC)c1
InChIInChI=1S/C34H40N6O4/c1-24-36-37-33-13-9-27-20-28(10-11-30(27)40(24)33)35-34(41)22-39-15-5-14-38(16-17-39)21-25-8-12-31(32(19-25)43-3)44-23-26-6-4-7-29(18-26)42-2/h4,6-8,10-12,18-20H,5,9,13-17,21-23H2,1-3H3,(H,35,41)
InChIKeyVHKBCHSHTRYEOA-UHFFFAOYSA-N
XLogP4.42
TPSA93.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide with MolForge

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Related Compounds

2-(4-benzyl-1,4-diazepan-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
CID 50900556
1-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)piperidine-4-carboxamide
CID 44591488
2-(4-acetylpiperazin-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
CID 44587765
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylphenyl)acetamide
CID 8721089
N-(3,5-dimethoxyphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33074129
N-(3,4-dimethoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130053
N-(4-chlorophenyl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 22195037
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 8721137
2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17379713
2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 17281533
methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 8721055
2-(3-methoxyphenyl)-N-[4-[(2-piperidin-1-ylacetyl)amino]phenyl]acetamide
CID 131909721

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide?
The IUPAC name of 2-[4-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide (CID 25188157) is 2-[4-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide.
What is the SMILES notation for 2-[4-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide?
The canonical SMILES for 2-[4-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide is COc1cccc(COc2ccc(CN3CCCN(CC(=O)Nc4ccc5c(c4)CCc4nnc(C)n4-5)CC3)cc2OC)c1.
What is the InChIKey of 2-[4-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide?
The InChIKey is VHKBCHSHTRYEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O4/c1-24-36-37-33-13-9-27-20-28(10-11-30(27)40(24)33)35-34(41)22-39-15-5-14-38(16-17-39)21-25-8-12-31(32(19-25)43-3)44-23-26-6-4-7-29(18-26)42-2/h4,6-8,10-12,18-20H,5,9,13-17,21-23H2,1-3H3,(H,35,41).
What are the key properties of 2-[4-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide?
2-[4-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide has a molecular weight of 596.73 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide is sourced from PubChem (CID 25188157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).