(2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-5-(pyridine-3-carbonyl)pyrrol-2-yl]butan-1-one

C17H20N2O4 — CID 164595777

IUPAC(2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-5-(pyridine-3-carbonyl)pyrrol-2-yl]butan-1-one
SMILESCn1c(C(=O)c2cccnc2)ccc1C(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C17H20N2O4/c1-17(2,10-20)16(23)15(22)13-7-6-12(19(13)3)14(21)11-5-4-8-18-9-11/h4-9,16,20,23H,10H2,1-3H3/t16-/m0/s1
InChIKeyYQEKAFPJLONUIE-INIZCTEOSA-N
MW316.36 g/mol
LogP1.21
Rot. Bonds6

About (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-5-(pyridine-3-carbonyl)pyrrol-2-yl]butan-1-one

(2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-5-(pyridine-3-carbonyl)pyrrol-2-yl]butan-1-one (PubChem CID 164595777) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-5-(pyridine-3-carbonyl)pyrrol-2-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-5-(pyridine-3-carbonyl)pyrrol-2-yl]butan-1-one
PubChem CID164595777
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-5-(pyridine-3-carbonyl)pyrrol-2-yl]butan-1-one
SMILESCn1c(C(=O)c2cccnc2)ccc1C(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C17H20N2O4/c1-17(2,10-20)16(23)15(22)13-7-6-12(19(13)3)14(21)11-5-4-8-18-9-11/h4-9,16,20,23H,10H2,1-3H3/t16-/m0/s1
InChIKeyYQEKAFPJLONUIE-INIZCTEOSA-N
XLogP1.21
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-5-(pyridine-3-carbonyl)pyrrol-2-yl]butan-1-one?
The IUPAC name of (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-5-(pyridine-3-carbonyl)pyrrol-2-yl]butan-1-one (CID 164595777) is (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-5-(pyridine-3-carbonyl)pyrrol-2-yl]butan-1-one.
What is the SMILES notation for (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-5-(pyridine-3-carbonyl)pyrrol-2-yl]butan-1-one?
The canonical SMILES for (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-5-(pyridine-3-carbonyl)pyrrol-2-yl]butan-1-one is Cn1c(C(=O)c2cccnc2)ccc1C(=O)[C@H](O)C(C)(C)CO.
What is the InChIKey of (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-5-(pyridine-3-carbonyl)pyrrol-2-yl]butan-1-one?
The InChIKey is YQEKAFPJLONUIE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-17(2,10-20)16(23)15(22)13-7-6-12(19(13)3)14(21)11-5-4-8-18-9-11/h4-9,16,20,23H,10H2,1-3H3/t16-/m0/s1.
What are the key properties of (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-5-(pyridine-3-carbonyl)pyrrol-2-yl]butan-1-one?
(2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-5-(pyridine-3-carbonyl)pyrrol-2-yl]butan-1-one has a molecular weight of 316.36 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-5-(pyridine-3-carbonyl)pyrrol-2-yl]butan-1-one is sourced from PubChem (CID 164595777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).