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

C18H22N2O4 — CID 164595755

IUPAC(2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-pyridin-3-ylacetyl)pyrrol-2-yl]butan-1-one
SMILESCn1cc(C(=O)Cc2cccnc2)cc1C(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C18H22N2O4/c1-18(2,11-21)17(24)16(23)14-8-13(10-20(14)3)15(22)7-12-5-4-6-19-9-12/h4-6,8-10,17,21,24H,7,11H2,1-3H3/t17-/m0/s1
InChIKeyNNAZSRKKQGFHOV-KRWDZBQOSA-N
MW330.38 g/mol
LogP1.41
Rot. Bonds7

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

(2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-pyridin-3-ylacetyl)pyrrol-2-yl]butan-1-one (PubChem CID 164595755) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-pyridin-3-ylacetyl)pyrrol-2-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-pyridin-3-ylacetyl)pyrrol-2-yl]butan-1-one
PubChem CID164595755
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-pyridin-3-ylacetyl)pyrrol-2-yl]butan-1-one
SMILESCn1cc(C(=O)Cc2cccnc2)cc1C(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C18H22N2O4/c1-18(2,11-21)17(24)16(23)14-8-13(10-20(14)3)15(22)7-12-5-4-6-19-9-12/h4-6,8-10,17,21,24H,7,11H2,1-3H3/t17-/m0/s1
InChIKeyNNAZSRKKQGFHOV-KRWDZBQOSA-N
XLogP1.41
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.41
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-4-(2-pyridin-3-ylacetyl)pyrrol-2-yl]butan-1-one?
The IUPAC name of (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-pyridin-3-ylacetyl)pyrrol-2-yl]butan-1-one (CID 164595755) is (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-pyridin-3-ylacetyl)pyrrol-2-yl]butan-1-one.
What is the SMILES notation for (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-pyridin-3-ylacetyl)pyrrol-2-yl]butan-1-one?
The canonical SMILES for (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-pyridin-3-ylacetyl)pyrrol-2-yl]butan-1-one is Cn1cc(C(=O)Cc2cccnc2)cc1C(=O)[C@H](O)C(C)(C)CO.
What is the InChIKey of (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-pyridin-3-ylacetyl)pyrrol-2-yl]butan-1-one?
The InChIKey is NNAZSRKKQGFHOV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2,11-21)17(24)16(23)14-8-13(10-20(14)3)15(22)7-12-5-4-6-19-9-12/h4-6,8-10,17,21,24H,7,11H2,1-3H3/t17-/m0/s1.
What are the key properties of (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-pyridin-3-ylacetyl)pyrrol-2-yl]butan-1-one?
(2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-pyridin-3-ylacetyl)pyrrol-2-yl]butan-1-one has a molecular weight of 330.38 g/mol, XLogP of 1.41, 7 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-4-(2-pyridin-3-ylacetyl)pyrrol-2-yl]butan-1-one is sourced from PubChem (CID 164595755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).