ethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate

C23H36N4O4 — CID 45160634

IUPACethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CC(=O)N(CC(C)C)CC(OCc3cccnc3)C2)CC1
InChIInChI=1S/C23H36N4O4/c1-4-30-23(29)25-10-7-20(8-11-25)26-14-21(31-17-19-6-5-9-24-12-19)15-27(13-18(2)3)22(28)16-26/h5-6,9,12,18,20-21H,4,7-8,10-11,13-17H2,1-3H3
InChIKeyLSIURHJWYNPWGR-UHFFFAOYSA-N
MW432.57 g/mol
LogP2.39
Rot. Bonds7

About ethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate

ethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate (PubChem CID 45160634) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is ethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate
PubChem CID45160634
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Nameethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CC(=O)N(CC(C)C)CC(OCc3cccnc3)C2)CC1
InChIInChI=1S/C23H36N4O4/c1-4-30-23(29)25-10-7-20(8-11-25)26-14-21(31-17-19-6-5-9-24-12-19)15-27(13-18(2)3)22(28)16-26/h5-6,9,12,18,20-21H,4,7-8,10-11,13-17H2,1-3H3
InChIKeyLSIURHJWYNPWGR-UHFFFAOYSA-N
XLogP2.39
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45161265
(6R)-4-(1-ethylpiperidin-4-yl)-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26137654
(6S)-4-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26135968
2-methyl-4-[(6S)-4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phthalazin-1-one
CID 26139973
ethyl 4-[1-(3-methylbutyl)-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate
CID 26136372
4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 45164965
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
CID 26230512
N,N-dimethyl-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 131653141
(6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26226731
(6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26226187
(6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
CID 26147313
ethyl 4-(3-pyridin-3-ylpropanoylamino)piperidine-1-carboxylate
CID 31369357

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate (CID 45160634) is ethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CC(=O)N(CC(C)C)CC(OCc3cccnc3)C2)CC1.
What is the InChIKey of ethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate?
The InChIKey is LSIURHJWYNPWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-4-30-23(29)25-10-7-20(8-11-25)26-14-21(31-17-19-6-5-9-24-12-19)15-27(13-18(2)3)22(28)16-26/h5-6,9,12,18,20-21H,4,7-8,10-11,13-17H2,1-3H3.
What are the key properties of ethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate has a molecular weight of 432.57 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 45160634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).