(2R,3R,6R)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-(4-pyridin-4-ylphenyl)heptane-1,4-dione

C28H30N2O4 — CID 123963361

IUPAC(2R,3R,6R)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-(4-pyridin-4-ylphenyl)heptane-1,4-dione
SMILESC[C@H](CC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C28H30N2O4/c1-19(20-9-11-21(12-10-20)22-13-15-29-16-14-22)18-25(31)26(32)27(33)28(34)30-17-5-8-24(30)23-6-3-2-4-7-23/h2-4,6-7,9-16,19,24,26-27,32-33H,5,8,17-18H2,1H3/t19-,24-,26+,27-/m1/s1
InChIKeyKCTPGRXOHMKSJM-VEEVYTDHSA-N
MW458.56 g/mol
LogP3.90
Rot. Bonds8

About (2R,3R,6R)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-(4-pyridin-4-ylphenyl)heptane-1,4-dione

(2R,3R,6R)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-(4-pyridin-4-ylphenyl)heptane-1,4-dione (PubChem CID 123963361) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is (2R,3R,6R)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-(4-pyridin-4-ylphenyl)heptane-1,4-dione.

Molecular Properties

Compound Name(2R,3R,6R)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-(4-pyridin-4-ylphenyl)heptane-1,4-dione
PubChem CID123963361
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name(2R,3R,6R)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-(4-pyridin-4-ylphenyl)heptane-1,4-dione
SMILESC[C@H](CC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C28H30N2O4/c1-19(20-9-11-21(12-10-20)22-13-15-29-16-14-22)18-25(31)26(32)27(33)28(34)30-17-5-8-24(30)23-6-3-2-4-7-23/h2-4,6-7,9-16,19,24,26-27,32-33H,5,8,17-18H2,1H3/t19-,24-,26+,27-/m1/s1
InChIKeyKCTPGRXOHMKSJM-VEEVYTDHSA-N
XLogP3.90
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-(1-phenylpyrazol-3-yl)pyrrolidin-1-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione
CID 123567392
2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)butan-1-one;N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]formamide
CID 143154150
(2R,3R)-2,3-dihydroxy-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 58751924
3-methyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one
CID 110871522
N-[4-[(2R)-1-[(2R,3R,6S)-2,3-dihydroxy-4-oxo-6-(4-pyrazol-1-ylphenyl)heptanoyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]methanesulfonamide
CID 123288637
2-amino-4-methyl-1-(2-pyridin-4-ylpyrrolidin-1-yl)pentan-1-one
CID 43579561
(2R,3R)-N-[[4-(3-cyano-4-pyridinyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 54581565
(2S,3S)-2-amino-3-methyl-1-(2-pyridin-4-ylpyrrolidin-1-yl)pentan-1-one
CID 61155959
3-amino-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanoic acid
CID 64897035
benzyl N-[(2S)-1-oxo-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]carbamate
CID 44756126
(2R,3R)-N-[[4-(2-aminophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 70329650
(2R)-1-[(3S)-3-pyridin-4-ylbutanoyl]pyrrolidine-2-carboxylic acid
CID 125149822

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-(4-pyridin-4-ylphenyl)heptane-1,4-dione?
The IUPAC name of (2R,3R,6R)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-(4-pyridin-4-ylphenyl)heptane-1,4-dione (CID 123963361) is (2R,3R,6R)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-(4-pyridin-4-ylphenyl)heptane-1,4-dione.
What is the SMILES notation for (2R,3R,6R)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-(4-pyridin-4-ylphenyl)heptane-1,4-dione?
The canonical SMILES for (2R,3R,6R)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-(4-pyridin-4-ylphenyl)heptane-1,4-dione is C[C@H](CC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of (2R,3R,6R)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-(4-pyridin-4-ylphenyl)heptane-1,4-dione?
The InChIKey is KCTPGRXOHMKSJM-VEEVYTDHSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-19(20-9-11-21(12-10-20)22-13-15-29-16-14-22)18-25(31)26(32)27(33)28(34)30-17-5-8-24(30)23-6-3-2-4-7-23/h2-4,6-7,9-16,19,24,26-27,32-33H,5,8,17-18H2,1H3/t19-,24-,26+,27-/m1/s1.
What are the key properties of (2R,3R,6R)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-(4-pyridin-4-ylphenyl)heptane-1,4-dione?
(2R,3R,6R)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-(4-pyridin-4-ylphenyl)heptane-1,4-dione has a molecular weight of 458.56 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-(4-pyridin-4-ylphenyl)heptane-1,4-dione is sourced from PubChem (CID 123963361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).