[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-[3-(triazol-1-yl)azetidin-1-yl]methanone

C18H25N5O2 — CID 154786819

IUPAC[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-[3-(triazol-1-yl)azetidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CC(n3ccnn3)C2)c(C)n1CC1CCCOC1
InChIInChI=1S/C18H25N5O2/c1-13-8-17(14(2)22(13)9-15-4-3-7-25-12-15)18(24)21-10-16(11-21)23-6-5-19-20-23/h5-6,8,15-16H,3-4,7,9-12H2,1-2H3
InChIKeyGVODWMIHBLBLML-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.82
Rot. Bonds4

About [2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-[3-(triazol-1-yl)azetidin-1-yl]methanone

[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-[3-(triazol-1-yl)azetidin-1-yl]methanone (PubChem CID 154786819) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is [2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-[3-(triazol-1-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-[3-(triazol-1-yl)azetidin-1-yl]methanone
PubChem CID154786819
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-[3-(triazol-1-yl)azetidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CC(n3ccnn3)C2)c(C)n1CC1CCCOC1
InChIInChI=1S/C18H25N5O2/c1-13-8-17(14(2)22(13)9-15-4-3-7-25-12-15)18(24)21-10-16(11-21)23-6-5-19-20-23/h5-6,8,15-16H,3-4,7,9-12H2,1-2H3
InChIKeyGVODWMIHBLBLML-UHFFFAOYSA-N
XLogP1.82
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-methyl-1,2-oxazol-3-yl)-[3-(triazol-1-yl)azetidin-1-yl]methanone
CID 86265293
5-bromo-1-[1-[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-1-oxopropan-2-yl]pyridin-2-one
CID 139467805
[(3S)-3-aminopyrrolidin-1-yl]-[2,5-dimethyl-1-(oxolan-3-yl)pyrrol-3-yl]methanone
CID 154783710
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[methyl(oxan-3-ylmethyl)amino]ethanone
CID 63712606
ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 90379201
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 126809350
2-chloro-1-[1-(cyclopentylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43371272
2-chloro-1-[2,5-dimethyl-1-(oxan-3-yl)pyrrol-3-yl]ethanone
CID 63361574
2-cyclopentylidene-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
CID 136521619
(1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110880506
(2-fluoro-4-methylphenyl)-[4-[1-(oxan-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methanone
CID 155506787
(4-aminopiperidin-1-yl)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
CID 119375051

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-[3-(triazol-1-yl)azetidin-1-yl]methanone?
The IUPAC name of [2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-[3-(triazol-1-yl)azetidin-1-yl]methanone (CID 154786819) is [2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-[3-(triazol-1-yl)azetidin-1-yl]methanone.
What is the SMILES notation for [2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-[3-(triazol-1-yl)azetidin-1-yl]methanone?
The canonical SMILES for [2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-[3-(triazol-1-yl)azetidin-1-yl]methanone is Cc1cc(C(=O)N2CC(n3ccnn3)C2)c(C)n1CC1CCCOC1.
What is the InChIKey of [2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-[3-(triazol-1-yl)azetidin-1-yl]methanone?
The InChIKey is GVODWMIHBLBLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-13-8-17(14(2)22(13)9-15-4-3-7-25-12-15)18(24)21-10-16(11-21)23-6-5-19-20-23/h5-6,8,15-16H,3-4,7,9-12H2,1-2H3.
What are the key properties of [2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-[3-(triazol-1-yl)azetidin-1-yl]methanone?
[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-[3-(triazol-1-yl)azetidin-1-yl]methanone has a molecular weight of 343.43 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-[3-(triazol-1-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 154786819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).