[5-[3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidine-1-carbonyl]-2-pyridinyl] acetate

C21H28N4O4 — CID 175270953

IUPAC[5-[3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidine-1-carbonyl]-2-pyridinyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N2CC(C(=O)N3CCCN(C4CCC4)CC3)C2)cn1
InChIInChI=1S/C21H28N4O4/c1-15(26)29-19-7-6-16(12-22-19)20(27)25-13-17(14-25)21(28)24-9-3-8-23(10-11-24)18-4-2-5-18/h6-7,12,17-18H,2-5,8-11,13-14H2,1H3
InChIKeyYXSNOQYRVYOVPW-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.17
Rot. Bonds4

About [5-[3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidine-1-carbonyl]-2-pyridinyl] acetate

[5-[3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidine-1-carbonyl]-2-pyridinyl] acetate (PubChem CID 175270953) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is [5-[3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidine-1-carbonyl]-2-pyridinyl] acetate.

Molecular Properties

Compound Name[5-[3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidine-1-carbonyl]-2-pyridinyl] acetate
PubChem CID175270953
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name[5-[3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidine-1-carbonyl]-2-pyridinyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N2CC(C(=O)N3CCCN(C4CCC4)CC3)C2)cn1
InChIInChI=1S/C21H28N4O4/c1-15(26)29-19-7-6-16(12-22-19)20(27)25-13-17(14-25)21(28)24-9-3-8-23(10-11-24)18-4-2-5-18/h6-7,12,17-18H,2-5,8-11,13-14H2,1H3
InChIKeyYXSNOQYRVYOVPW-UHFFFAOYSA-N
XLogP1.17
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-aminobenzoyl)azetidin-3-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone
CID 70221560
(6-methoxy-3-pyridinyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 46975635
azetidin-3-yl-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-methylpyrimidine-5-carbonyl)azetidin-3-yl]methanone;2-methylpyrimidine-5-carboxylic acid
CID 159024872
(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(methylamino)-3-pyridinyl]methanone
CID 28954139
(4-cyclopropyl-1,4-diazepan-1-yl)-[6-(2-fluorophenoxy)-3-pyridinyl]methanone
CID 24771472
(4-cyclopropyl-1,4-diazepan-1-yl)-[6-(3-fluorophenoxy)-3-pyridinyl]methanone
CID 24771522
6-[[3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)cyclobutyl]oxymethyl]pyridine-3-carboxamide
CID 123635327
[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 96500930
(6-chloro-3-pyridinyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61045525
(6-amino-3-pyridinyl)-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]methanone
CID 95026394
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(6-fluoro-3-pyridinyl)methanone
CID 63980337
(6-chloro-3-pyridinyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 61052707

Frequently Asked Questions

What is the IUPAC name of [5-[3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidine-1-carbonyl]-2-pyridinyl] acetate?
The IUPAC name of [5-[3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidine-1-carbonyl]-2-pyridinyl] acetate (CID 175270953) is [5-[3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidine-1-carbonyl]-2-pyridinyl] acetate.
What is the SMILES notation for [5-[3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidine-1-carbonyl]-2-pyridinyl] acetate?
The canonical SMILES for [5-[3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidine-1-carbonyl]-2-pyridinyl] acetate is CC(=O)Oc1ccc(C(=O)N2CC(C(=O)N3CCCN(C4CCC4)CC3)C2)cn1.
What is the InChIKey of [5-[3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidine-1-carbonyl]-2-pyridinyl] acetate?
The InChIKey is YXSNOQYRVYOVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-15(26)29-19-7-6-16(12-22-19)20(27)25-13-17(14-25)21(28)24-9-3-8-23(10-11-24)18-4-2-5-18/h6-7,12,17-18H,2-5,8-11,13-14H2,1H3.
What are the key properties of [5-[3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidine-1-carbonyl]-2-pyridinyl] acetate?
[5-[3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidine-1-carbonyl]-2-pyridinyl] acetate has a molecular weight of 400.48 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidine-1-carbonyl]-2-pyridinyl] acetate is sourced from PubChem (CID 175270953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).