[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium

C22H31N2O4+ — CID 8680728

IUPAC[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
SMILESCOc1cc(C)c(C[NH+](C)[C@@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC
InChIInChI=1S/C22H30N2O4/c1-12-9-18(27-7)19(28-8)10-17(12)11-24(6)15(4)22(26)21-13(2)20(16(5)25)14(3)23-21/h9-10,15,23H,11H2,1-8H3/p+1/t15-/m0/s1
InChIKeyFGGKNYLCNRSZQF-HNNXBMFYSA-O
MW387.50 g/mol
LogP2.45
Rot. Bonds8

About [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium (PubChem CID 8680728) has the molecular formula C22H31N2O4+ and a molecular weight of 387.50 g/mol. Its IUPAC name is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
PubChem CID8680728
Molecular FormulaC22H31N2O4+
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
SMILESCOc1cc(C)c(C[NH+](C)[C@@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC
InChIInChI=1S/C22H30N2O4/c1-12-9-18(27-7)19(28-8)10-17(12)11-24(6)15(4)22(26)21-13(2)20(16(5)25)14(3)23-21/h9-10,15,23H,11H2,1-8H3/p+1/t15-/m0/s1
InChIKeyFGGKNYLCNRSZQF-HNNXBMFYSA-O
XLogP2.45
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805912
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8649253
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-(furan-2-ylmethyl)-methylazanium
CID 8621204
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8982252
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 8888210
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8786306
(2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8944747
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-chloro-2,4-dimethoxyanilino)propan-1-one
CID 8644875
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxy-4-prop-2-enoxybenzoate
CID 17487753
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 46610302
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate
CID 8743104
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl]azanium
CID 8773723

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
The IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium (CID 8680728) is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium.
What is the SMILES notation for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
The canonical SMILES for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium is COc1cc(C)c(C[NH+](C)[C@@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC.
What is the InChIKey of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
The InChIKey is FGGKNYLCNRSZQF-HNNXBMFYSA-O. The full InChI is InChI=1S/C22H30N2O4/c1-12-9-18(27-7)19(28-8)10-17(12)11-24(6)15(4)22(26)21-13(2)20(16(5)25)14(3)23-21/h9-10,15,23H,11H2,1-8H3/p+1/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium has a molecular weight of 387.50 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium is sourced from PubChem (CID 8680728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).