2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(3-methyl-3-pyridin-2-ylazetidine-1-carbonyl)pyrrol-2-yl]butan-1-one

C21H27N3O4 — CID 164595738

IUPAC2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(3-methyl-3-pyridin-2-ylazetidine-1-carbonyl)pyrrol-2-yl]butan-1-one
SMILESCn1cc(C(=O)N2CC(C)(c3ccccn3)C2)cc1C(=O)C(O)C(C)(C)CO
InChIInChI=1S/C21H27N3O4/c1-20(2,13-25)18(27)17(26)15-9-14(10-23(15)4)19(28)24-11-21(3,12-24)16-7-5-6-8-22-16/h5-10,18,25,27H,11-13H2,1-4H3
InChIKeyPKARRAWUYYXIRQ-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.40
Rot. Bonds6

About 2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(3-methyl-3-pyridin-2-ylazetidine-1-carbonyl)pyrrol-2-yl]butan-1-one

2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(3-methyl-3-pyridin-2-ylazetidine-1-carbonyl)pyrrol-2-yl]butan-1-one (PubChem CID 164595738) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(3-methyl-3-pyridin-2-ylazetidine-1-carbonyl)pyrrol-2-yl]butan-1-one.

Molecular Properties

Compound Name2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(3-methyl-3-pyridin-2-ylazetidine-1-carbonyl)pyrrol-2-yl]butan-1-one
PubChem CID164595738
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(3-methyl-3-pyridin-2-ylazetidine-1-carbonyl)pyrrol-2-yl]butan-1-one
SMILESCn1cc(C(=O)N2CC(C)(c3ccccn3)C2)cc1C(=O)C(O)C(C)(C)CO
InChIInChI=1S/C21H27N3O4/c1-20(2,13-25)18(27)17(26)15-9-14(10-23(15)4)19(28)24-11-21(3,12-24)16-7-5-6-8-22-16/h5-10,18,25,27H,11-13H2,1-4H3
InChIKeyPKARRAWUYYXIRQ-UHFFFAOYSA-N
XLogP1.40
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(3-methyl-3-pyridin-2-ylazetidine-1-carbonyl)pyrrol-2-yl]butan-1-one?
The IUPAC name of 2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(3-methyl-3-pyridin-2-ylazetidine-1-carbonyl)pyrrol-2-yl]butan-1-one (CID 164595738) is 2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(3-methyl-3-pyridin-2-ylazetidine-1-carbonyl)pyrrol-2-yl]butan-1-one.
What is the SMILES notation for 2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(3-methyl-3-pyridin-2-ylazetidine-1-carbonyl)pyrrol-2-yl]butan-1-one?
The canonical SMILES for 2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(3-methyl-3-pyridin-2-ylazetidine-1-carbonyl)pyrrol-2-yl]butan-1-one is Cn1cc(C(=O)N2CC(C)(c3ccccn3)C2)cc1C(=O)C(O)C(C)(C)CO.
What is the InChIKey of 2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(3-methyl-3-pyridin-2-ylazetidine-1-carbonyl)pyrrol-2-yl]butan-1-one?
The InChIKey is PKARRAWUYYXIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-20(2,13-25)18(27)17(26)15-9-14(10-23(15)4)19(28)24-11-21(3,12-24)16-7-5-6-8-22-16/h5-10,18,25,27H,11-13H2,1-4H3.
What are the key properties of 2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(3-methyl-3-pyridin-2-ylazetidine-1-carbonyl)pyrrol-2-yl]butan-1-one?
2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(3-methyl-3-pyridin-2-ylazetidine-1-carbonyl)pyrrol-2-yl]butan-1-one has a molecular weight of 385.46 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(3-methyl-3-pyridin-2-ylazetidine-1-carbonyl)pyrrol-2-yl]butan-1-one is sourced from PubChem (CID 164595738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).