4,6-dimethyl-3-[4-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one

C21H28N4O2 — CID 162749428

IUPAC4,6-dimethyl-3-[4-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one
SMILESCC/C=C1/C(C2CCN(C(=O)c3c(C)cc(C)[nH]c3=O)CC2)=CN/C1=N\C
InChIInChI=1S/C21H28N4O2/c1-5-6-16-17(12-23-19(16)22-4)15-7-9-25(10-8-15)21(27)18-13(2)11-14(3)24-20(18)26/h6,11-12,15H,5,7-10H2,1-4H3,(H,22,23)(H,24,26)/b16-6-
InChIKeyWTFPBXGOXZCCPF-SOFYXZRVSA-N
MW368.48 g/mol
LogP2.70
Rot. Bonds3

About 4,6-dimethyl-3-[4-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one

4,6-dimethyl-3-[4-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one (PubChem CID 162749428) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4,6-dimethyl-3-[4-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-3-[4-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one
PubChem CID162749428
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name4,6-dimethyl-3-[4-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one
SMILESCC/C=C1/C(C2CCN(C(=O)c3c(C)cc(C)[nH]c3=O)CC2)=CN/C1=N\C
InChIInChI=1S/C21H28N4O2/c1-5-6-16-17(12-23-19(16)22-4)15-7-9-25(10-8-15)21(27)18-13(2)11-14(3)24-20(18)26/h6,11-12,15H,5,7-10H2,1-4H3,(H,22,23)(H,24,26)/b16-6-
InChIKeyWTFPBXGOXZCCPF-SOFYXZRVSA-N
XLogP2.70
TPSA77.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-[4-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 4,6-dimethyl-3-[4-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one (CID 162749428) is 4,6-dimethyl-3-[4-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 4,6-dimethyl-3-[4-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 4,6-dimethyl-3-[4-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one is CC/C=C1/C(C2CCN(C(=O)c3c(C)cc(C)[nH]c3=O)CC2)=CN/C1=N\C.
What is the InChIKey of 4,6-dimethyl-3-[4-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is WTFPBXGOXZCCPF-SOFYXZRVSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-5-6-16-17(12-23-19(16)22-4)15-7-9-25(10-8-15)21(27)18-13(2)11-14(3)24-20(18)26/h6,11-12,15H,5,7-10H2,1-4H3,(H,22,23)(H,24,26)/b16-6-.
What are the key properties of 4,6-dimethyl-3-[4-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one?
4,6-dimethyl-3-[4-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 368.48 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-[4-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 162749428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).