but-2-enedioic acid;2-methyl-1-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]but-3-yn-2-ol

C19H24N2O5 — CID 173232118

IUPACbut-2-enedioic acid;2-methyl-1-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]but-3-yn-2-ol
SMILESC#CC(C)(O)Cc1cncc(C2CCCN2C)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H20N2O.C4H4O4/c1-4-15(2,18)9-12-8-13(11-16-10-12)14-6-5-7-17(14)3;5-3(6)1-2-4(7)8/h1,8,10-11,14,18H,5-7,9H2,2-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyLRBFEGPZTGBSLH-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.49
Rot. Bonds5

About but-2-enedioic acid;2-methyl-1-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]but-3-yn-2-ol

but-2-enedioic acid;2-methyl-1-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]but-3-yn-2-ol (PubChem CID 173232118) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is but-2-enedioic acid;2-methyl-1-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]but-3-yn-2-ol.

Molecular Properties

Compound Namebut-2-enedioic acid;2-methyl-1-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]but-3-yn-2-ol
PubChem CID173232118
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Namebut-2-enedioic acid;2-methyl-1-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]but-3-yn-2-ol
SMILESC#CC(C)(O)Cc1cncc(C2CCCN2C)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H20N2O.C4H4O4/c1-4-15(2,18)9-12-8-13(11-16-10-12)14-6-5-7-17(14)3;5-3(6)1-2-4(7)8/h1,8,10-11,14,18H,5-7,9H2,2-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyLRBFEGPZTGBSLH-UHFFFAOYSA-N
XLogP1.49
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze but-2-enedioic acid;2-methyl-1-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]but-3-yn-2-ol with MolForge

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Launch Full Analysis

Related Compounds

bis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 158783487
3-ethynyl-5-[(2R)-1-methylpyrrolidin-2-yl]pyridine
CID 10559473
5-(1-methylpyrrolidin-2-yl)pyridin-3-amine
CID 22336401
3-(1-methylpyrrolidin-2-yl)-5-octa-1,3,5,7-tetraynylpyridine
CID 20606462
3-(2-isocyanoethyl)-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 58537427
[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl] hydrogen sulfate
CID 139595012
2,2-dimethylpropanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 138734026
4-amino-N-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propyl]cyclohexane-1-carboxamide
CID 58537410
2-[[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]oxy]ethylcarbamic acid
CID 141313321
3-(1-methylpyrrolidin-2-yl)pyridine;oxalic acid
CID 159143425
carbonic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 175253696
3-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;sulfane
CID 162140698

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-methyl-1-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]but-3-yn-2-ol?
The IUPAC name of but-2-enedioic acid;2-methyl-1-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]but-3-yn-2-ol (CID 173232118) is but-2-enedioic acid;2-methyl-1-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]but-3-yn-2-ol.
What is the SMILES notation for but-2-enedioic acid;2-methyl-1-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]but-3-yn-2-ol?
The canonical SMILES for but-2-enedioic acid;2-methyl-1-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]but-3-yn-2-ol is C#CC(C)(O)Cc1cncc(C2CCCN2C)c1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-methyl-1-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]but-3-yn-2-ol?
The InChIKey is LRBFEGPZTGBSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O.C4H4O4/c1-4-15(2,18)9-12-8-13(11-16-10-12)14-6-5-7-17(14)3;5-3(6)1-2-4(7)8/h1,8,10-11,14,18H,5-7,9H2,2-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-methyl-1-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]but-3-yn-2-ol?
but-2-enedioic acid;2-methyl-1-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]but-3-yn-2-ol has a molecular weight of 360.41 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-methyl-1-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]but-3-yn-2-ol is sourced from PubChem (CID 173232118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).