[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methanone

C18H23N3O2 — CID 95591997

IUPAC[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@H](C)O[C@@H](C)C2)c(C)n1-c1cccnc1
InChIInChI=1S/C18H23N3O2/c1-12-8-17(15(4)21(12)16-6-5-7-19-9-16)18(22)20-10-13(2)23-14(3)11-20/h5-9,13-14H,10-11H2,1-4H3/t13-,14-/m0/s1
InChIKeyAJCIBHBOXQXYHW-KBPBESRZSA-N
MW313.40 g/mol
LogP2.74
Rot. Bonds2

About [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methanone

[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methanone (PubChem CID 95591997) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methanone
PubChem CID95591997
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@H](C)O[C@@H](C)C2)c(C)n1-c1cccnc1
InChIInChI=1S/C18H23N3O2/c1-12-8-17(15(4)21(12)16-6-5-7-19-9-16)18(22)20-10-13(2)23-14(3)11-20/h5-9,13-14H,10-11H2,1-4H3/t13-,14-/m0/s1
InChIKeyAJCIBHBOXQXYHW-KBPBESRZSA-N
XLogP2.74
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone
CID 95584396
(3,4-dichlorophenyl)-[1-(2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carbonyl)piperidin-4-yl]methanone
CID 55979056
(2,5-dimethyl-1-phenylpyrrol-3-yl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 46798353
4-(2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56510461
(4-amino-3-pyridinyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 81236152
(2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-pyridinyl)methanone
CID 115646200
(2-bromo-5-methylphenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 103932969
2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-N-pyridin-3-ylbenzenesulfonamide
CID 58924251
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxamide
CID 71896385
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 39902934
(3R,4R)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978795
(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 55678320

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methanone?
The IUPAC name of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methanone (CID 95591997) is [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methanone.
What is the SMILES notation for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methanone?
The canonical SMILES for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methanone is Cc1cc(C(=O)N2C[C@H](C)O[C@@H](C)C2)c(C)n1-c1cccnc1.
What is the InChIKey of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methanone?
The InChIKey is AJCIBHBOXQXYHW-KBPBESRZSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12-8-17(15(4)21(12)16-6-5-7-19-9-16)18(22)20-10-13(2)23-14(3)11-20/h5-9,13-14H,10-11H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methanone?
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methanone has a molecular weight of 313.40 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methanone is sourced from PubChem (CID 95591997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).