3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

C20H32N4O3 — CID 72940849

IUPAC3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCc1c(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)O)C2)ccn1C
InChIInChI=1S/C20H32N4O3/c1-15-17(6-8-22(15)3)20(27)24-9-7-18(16(14-24)4-5-19(25)26)23-12-10-21(2)11-13-23/h6,8,16,18H,4-5,7,9-14H2,1-3H3,(H,25,26)/t16-,18+/m1/s1
InChIKeyYGOYFKJUNULOQY-AEFFLSMTSA-N
MW376.50 g/mol
LogP1.28
Rot. Bonds5

About 3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (PubChem CID 72940849) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
PubChem CID72940849
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCc1c(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)O)C2)ccn1C
InChIInChI=1S/C20H32N4O3/c1-15-17(6-8-22(15)3)20(27)24-9-7-18(16(14-24)4-5-19(25)26)23-12-10-21(2)11-13-23/h6,8,16,18H,4-5,7,9-14H2,1-3H3,(H,25,26)/t16-,18+/m1/s1
InChIKeyYGOYFKJUNULOQY-AEFFLSMTSA-N
XLogP1.28
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]propanoic acid
CID 133125646
3-[(3R,4S)-1-(3-hydroxy-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72886247
3-[(3R,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72930853
3-[(3S,4R)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133129195
3-[(3R,4S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72848708
3-[(3S,4R)-1-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133109614
3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72860858
3-[(3R,4S)-1-(benzylcarbamoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72887730
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]propanoic acid
CID 133128240
(2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72917357
3-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133130968
3-[4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]propanoic acid
CID 156606354

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (CID 72940849) is 3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is Cc1c(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)O)C2)ccn1C.
What is the InChIKey of 3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The InChIKey is YGOYFKJUNULOQY-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-15-17(6-8-22(15)3)20(27)24-9-7-18(16(14-24)4-5-19(25)26)23-12-10-21(2)11-13-23/h6,8,16,18H,4-5,7,9-14H2,1-3H3,(H,25,26)/t16-,18+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid has a molecular weight of 376.50 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72940849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).