(2S)-2-(2,4-dimethylphenoxy)-1-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one

C23H30N4O2 — CID 92556078

IUPAC(2S)-2-(2,4-dimethylphenoxy)-1-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccc(O[C@@H](C)C(=O)N2CCC[C@@H]2c2ncc3c(n2)CCN(C)C3)c(C)c1
InChIInChI=1S/C23H30N4O2/c1-15-7-8-21(16(2)12-15)29-17(3)23(28)27-10-5-6-20(27)22-24-13-18-14-26(4)11-9-19(18)25-22/h7-8,12-13,17,20H,5-6,9-11,14H2,1-4H3/t17-,20+/m0/s1
InChIKeyNOYKNBWGDUAAKS-FXAWDEMLSA-N
MW394.52 g/mol
LogP3.21
Rot. Bonds4

About (2S)-2-(2,4-dimethylphenoxy)-1-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one

(2S)-2-(2,4-dimethylphenoxy)-1-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 92556078) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (2S)-2-(2,4-dimethylphenoxy)-1-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(2,4-dimethylphenoxy)-1-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID92556078
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(2S)-2-(2,4-dimethylphenoxy)-1-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccc(O[C@@H](C)C(=O)N2CCC[C@@H]2c2ncc3c(n2)CCN(C)C3)c(C)c1
InChIInChI=1S/C23H30N4O2/c1-15-7-8-21(16(2)12-15)29-17(3)23(28)27-10-5-6-20(27)22-24-13-18-14-26(4)11-9-19(18)25-22/h7-8,12-13,17,20H,5-6,9-11,14H2,1-4H3/t17-,20+/m0/s1
InChIKeyNOYKNBWGDUAAKS-FXAWDEMLSA-N
XLogP3.21
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(2,4-dimethylphenoxy)-1-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

(2S)-2-(2,4-dimethylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one
CID 92556074
[2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 110240827
1-[2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 110240811
[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(2S)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 92584759
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 110240826
[2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 110240855
(2-ethoxyphenyl)-[(2S)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone
CID 92587564
(2R)-2-(4-methylphenyl)-1-[2-[(2R)-1-methylpyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92556623
1-[2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 110240399
(5-cyclopropyl-1,2-oxazol-3-yl)-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 92608999
[(2S)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 92581123
1-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
CID 92596442

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dimethylphenoxy)-1-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(2,4-dimethylphenoxy)-1-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one (CID 92556078) is (2S)-2-(2,4-dimethylphenoxy)-1-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(2,4-dimethylphenoxy)-1-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(2,4-dimethylphenoxy)-1-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one is Cc1ccc(O[C@@H](C)C(=O)N2CCC[C@@H]2c2ncc3c(n2)CCN(C)C3)c(C)c1.
What is the InChIKey of (2S)-2-(2,4-dimethylphenoxy)-1-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is NOYKNBWGDUAAKS-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-15-7-8-21(16(2)12-15)29-17(3)23(28)27-10-5-6-20(27)22-24-13-18-14-26(4)11-9-19(18)25-22/h7-8,12-13,17,20H,5-6,9-11,14H2,1-4H3/t17-,20+/m0/s1.
What are the key properties of (2S)-2-(2,4-dimethylphenoxy)-1-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one?
(2S)-2-(2,4-dimethylphenoxy)-1-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 394.52 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dimethylphenoxy)-1-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 92556078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).