methyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate

C22H29N3O5 — CID 45162033

IUPACmethyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
SMILESCOC(=O)CCN1CC(OCc2ccncc2)CN(C(=O)C2CC=CCC2)CC1=O
InChIInChI=1S/C22H29N3O5/c1-29-21(27)9-12-24-13-19(30-16-17-7-10-23-11-8-17)14-25(15-20(24)26)22(28)18-5-3-2-4-6-18/h2-3,7-8,10-11,18-19H,4-6,9,12-16H2,1H3
InChIKeyJCKSGZRGUJHMBY-UHFFFAOYSA-N
MW415.49 g/mol
LogP1.56
Rot. Bonds7

About methyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate

methyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate (PubChem CID 45162033) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
PubChem CID45162033
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Namemethyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
SMILESCOC(=O)CCN1CC(OCc2ccncc2)CN(C(=O)C2CC=CCC2)CC1=O
InChIInChI=1S/C22H29N3O5/c1-29-21(27)9-12-24-13-19(30-16-17-7-10-23-11-8-17)14-25(15-20(24)26)22(28)18-5-3-2-4-6-18/h2-3,7-8,10-11,18-19H,4-6,9,12-16H2,1H3
InChIKeyJCKSGZRGUJHMBY-UHFFFAOYSA-N
XLogP1.56
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(6R)-2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate
CID 26140099
methyl 3-[4-(3-methylfuran-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
CID 45163631
methyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
CID 45163850
(6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26137818
(6R)-1-[(4-methoxyphenyl)methyl]-4-[(3R)-oxolane-3-carbonyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26136647
(6S)-1-[(4-methoxyphenyl)methyl]-4-[(3R)-oxolane-3-carbonyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26136646
(6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26232462
(6S)-4-[(2R)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26232464
cyclohex-3-en-1-yl-(4-phenylmethoxypiperidin-1-yl)methanone
CID 86913113
4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45161166
methyl 3-[6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methylpyrazol-1-yl)acetyl]-2-oxo-1,4-diazepan-1-yl]propanoate
CID 45164297
1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45162101

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate (CID 45162033) is methyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate is COC(=O)CCN1CC(OCc2ccncc2)CN(C(=O)C2CC=CCC2)CC1=O.
What is the InChIKey of methyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate?
The InChIKey is JCKSGZRGUJHMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-29-21(27)9-12-24-13-19(30-16-17-7-10-23-11-8-17)14-25(15-20(24)26)22(28)18-5-3-2-4-6-18/h2-3,7-8,10-11,18-19H,4-6,9,12-16H2,1H3.
What are the key properties of methyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate?
methyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate has a molecular weight of 415.49 g/mol, XLogP of 1.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate is sourced from PubChem (CID 45162033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).