methyl 1-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxylate

C18H27N3O4 — CID 166256424

IUPACmethyl 1-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cccn(CC(=O)N2CCCN(CC(C)C)CC2)c1=O
InChIInChI=1S/C18H27N3O4/c1-14(2)12-19-7-5-9-20(11-10-19)16(22)13-21-8-4-6-15(17(21)23)18(24)25-3/h4,6,8,14H,5,7,9-13H2,1-3H3
InChIKeyQNBUQHWLMDNYRL-UHFFFAOYSA-N
MW349.43 g/mol
LogP0.83
Rot. Bonds5

About methyl 1-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxylate

methyl 1-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxylate (PubChem CID 166256424) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 1-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxylate
PubChem CID166256424
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Namemethyl 1-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cccn(CC(=O)N2CCCN(CC(C)C)CC2)c1=O
InChIInChI=1S/C18H27N3O4/c1-14(2)12-19-7-5-9-20(11-10-19)16(22)13-21-8-4-6-15(17(21)23)18(24)25-3/h4,6,8,14H,5,7,9-13H2,1-3H3
InChIKeyQNBUQHWLMDNYRL-UHFFFAOYSA-N
XLogP0.83
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxylate with MolForge

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Related Compounds

5-amino-1-[2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 62816002
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CID 92635837
methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylate
CID 70326272
2-[3-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-2-oxo-1-pyridinyl]-N-cyclohexylacetamide
CID 133071909
1-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 55956227
2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid
CID 79322304
2-chloro-N-[(1S)-3-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 95767762
1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 32694378
methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 55436625
3-bromo-1-(2-oxo-2-piperidin-1-ylethyl)pyridin-2-one
CID 114760810
1-(azepan-1-yl)-2-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]ethanone
CID 66403739
1-[2-[7-(2-methylpropyl)-2,7-diazaspiro[3.4]octan-2-yl]-2-oxoethyl]pyridin-2-one
CID 131683852

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxylate (CID 166256424) is methyl 1-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxylate is COC(=O)c1cccn(CC(=O)N2CCCN(CC(C)C)CC2)c1=O.
What is the InChIKey of methyl 1-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxylate?
The InChIKey is QNBUQHWLMDNYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-14(2)12-19-7-5-9-20(11-10-19)16(22)13-21-8-4-6-15(17(21)23)18(24)25-3/h4,6,8,14H,5,7,9-13H2,1-3H3.
What are the key properties of methyl 1-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxylate?
methyl 1-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 166256424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).