4-[2-[3,5-dichloro-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide

C23H30Cl2N4O2 — CID 87242137

IUPAC4-[2-[3,5-dichloro-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide
SMILESCC(C)C[C@H]1CCCN1Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(N)=NO)cc1
InChIInChI=1S/C23H30Cl2N4O2/c1-15(2)12-18-4-3-10-28(18)14-21-19(24)13-20(25)23(30)29(21)11-9-16-5-7-17(8-6-16)22(26)27-31/h5-8,13,15,18,31H,3-4,9-12,14H2,1-2H3,(H2,26,27)/t18-/m1/s1
InChIKeyFLZQFLHQQMNLPT-GOSISDBHSA-N
MW465.43 g/mol
LogP4.50
Rot. Bonds8

About 4-[2-[3,5-dichloro-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide

4-[2-[3,5-dichloro-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 87242137) has the molecular formula C23H30Cl2N4O2 and a molecular weight of 465.43 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[3,5-dichloro-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide
PubChem CID87242137
Molecular FormulaC23H30Cl2N4O2
Molecular Weight465.43 g/mol
Exact Mass464.17
IUPAC Name4-[2-[3,5-dichloro-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide
SMILESCC(C)C[C@H]1CCCN1Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(N)=NO)cc1
InChIInChI=1S/C23H30Cl2N4O2/c1-15(2)12-18-4-3-10-28(18)14-21-19(24)13-20(25)23(30)29(21)11-9-16-5-7-17(8-6-16)22(26)27-31/h5-8,13,15,18,31H,3-4,9-12,14H2,1-2H3,(H2,26,27)/t18-/m1/s1
InChIKeyFLZQFLHQQMNLPT-GOSISDBHSA-N
XLogP4.50
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dichloro-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[2-[3,5-dichloro-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide (CID 87242137) is 4-[2-[3,5-dichloro-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[2-[3,5-dichloro-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[2-[3,5-dichloro-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide is CC(C)C[C@H]1CCCN1Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(N)=NO)cc1.
What is the InChIKey of 4-[2-[3,5-dichloro-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is FLZQFLHQQMNLPT-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30Cl2N4O2/c1-15(2)12-18-4-3-10-28(18)14-21-19(24)13-20(25)23(30)29(21)11-9-16-5-7-17(8-6-16)22(26)27-31/h5-8,13,15,18,31H,3-4,9-12,14H2,1-2H3,(H2,26,27)/t18-/m1/s1.
What are the key properties of 4-[2-[3,5-dichloro-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide?
4-[2-[3,5-dichloro-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 465.43 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-dichloro-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 87242137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).