1-[[3-[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidin-2-one

C28H32N4O2 — CID 129453768

IUPAC1-[[3-[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
SMILESCN1CCN(C(=O)c2cccc(CN3CCCC3=O)c2)C[C@H](Cc2cccc3cccnc23)C1
InChIInChI=1S/C28H32N4O2/c1-30-14-15-32(20-22(18-30)17-24-8-3-7-23-10-4-12-29-27(23)24)28(34)25-9-2-6-21(16-25)19-31-13-5-11-26(31)33/h2-4,6-10,12,16,22H,5,11,13-15,17-20H2,1H3/t22-/m1/s1
InChIKeyBQUJSNKOCWPDCY-JOCHJYFZSA-N
MW456.59 g/mol
LogP3.60
Rot. Bonds5

About 1-[[3-[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidin-2-one

1-[[3-[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 129453768) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-[[3-[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
PubChem CID129453768
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name1-[[3-[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
SMILESCN1CCN(C(=O)c2cccc(CN3CCCC3=O)c2)C[C@H](Cc2cccc3cccnc23)C1
InChIInChI=1S/C28H32N4O2/c1-30-14-15-32(20-22(18-30)17-24-8-3-7-23-10-4-12-29-27(23)24)28(34)25-9-2-6-21(16-25)19-31-13-5-11-26(31)33/h2-4,6-10,12,16,22H,5,11,13-15,17-20H2,1H3/t22-/m1/s1
InChIKeyBQUJSNKOCWPDCY-JOCHJYFZSA-N
XLogP3.60
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[[3-[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6S)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 129456635
1-[2-[3-[3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 132773007
1-[[3-[3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 110151049
1-[[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 124589864
pyridazin-4-yl-[(3R)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 124963944
1-[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylic acid
CID 45340369
1-[[3-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 9255772
pyridin-3-yl-[(3R)-3-(quinolin-8-ylmethyl)pyrrolidin-1-yl]methanone
CID 95828404
1-[(6S)-4-[(3-pyrimidin-2-yloxyphenyl)methyl]-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 125020112
1-[[3-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 42920451
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175659310
1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9034189

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[3-[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidin-2-one (CID 129453768) is 1-[[3-[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[3-[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[3-[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidin-2-one is CN1CCN(C(=O)c2cccc(CN3CCCC3=O)c2)C[C@H](Cc2cccc3cccnc23)C1.
What is the InChIKey of 1-[[3-[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is BQUJSNKOCWPDCY-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-30-14-15-32(20-22(18-30)17-24-8-3-7-23-10-4-12-29-27(23)24)28(34)25-9-2-6-21(16-25)19-31-13-5-11-26(31)33/h2-4,6-10,12,16,22H,5,11,13-15,17-20H2,1H3/t22-/m1/s1.
What are the key properties of 1-[[3-[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidin-2-one?
1-[[3-[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 456.59 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 129453768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).