4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-nitrosobenzenecarboximidamide

C22H27Cl2N5O2 — CID 88961521

IUPAC4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-nitrosobenzenecarboximidamide
SMILESCCC[C@H]1CCCN1Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(/C(N)=N/N=O)cc1
InChIInChI=1S/C22H27Cl2N5O2/c1-2-4-17-5-3-11-28(17)14-20-18(23)13-19(24)22(30)29(20)12-10-15-6-8-16(9-7-15)21(25)26-27-31/h6-9,13,17H,2-5,10-12,14H2,1H3,(H2,25,26,31)/t17-/m0/s1
InChIKeyLHCGTEVRMRXPED-KRWDZBQOSA-N
MW464.40 g/mol
LogP4.55
Rot. Bonds9

About 4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-nitrosobenzenecarboximidamide

4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-nitrosobenzenecarboximidamide (PubChem CID 88961521) has the molecular formula C22H27Cl2N5O2 and a molecular weight of 464.40 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-nitrosobenzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-nitrosobenzenecarboximidamide
PubChem CID88961521
Molecular FormulaC22H27Cl2N5O2
Molecular Weight464.40 g/mol
Exact Mass463.15
IUPAC Name4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-nitrosobenzenecarboximidamide
SMILESCCC[C@H]1CCCN1Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(/C(N)=N/N=O)cc1
InChIInChI=1S/C22H27Cl2N5O2/c1-2-4-17-5-3-11-28(17)14-20-18(23)13-19(24)22(30)29(20)12-10-15-6-8-16(9-7-15)21(25)26-27-31/h6-9,13,17H,2-5,10-12,14H2,1H3,(H2,25,26,31)/t17-/m0/s1
InChIKeyLHCGTEVRMRXPED-KRWDZBQOSA-N
XLogP4.55
TPSA93.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 54.55
H-Bond Donors ≤ 51
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': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-nitrosobenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-nitrosobenzenecarboximidamide?
The IUPAC name of 4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-nitrosobenzenecarboximidamide (CID 88961521) is 4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-nitrosobenzenecarboximidamide.
What is the SMILES notation for 4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-nitrosobenzenecarboximidamide?
The canonical SMILES for 4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-nitrosobenzenecarboximidamide is CCC[C@H]1CCCN1Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(/C(N)=N/N=O)cc1.
What is the InChIKey of 4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-nitrosobenzenecarboximidamide?
The InChIKey is LHCGTEVRMRXPED-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27Cl2N5O2/c1-2-4-17-5-3-11-28(17)14-20-18(23)13-19(24)22(30)29(20)12-10-15-6-8-16(9-7-15)21(25)26-27-31/h6-9,13,17H,2-5,10-12,14H2,1H3,(H2,25,26,31)/t17-/m0/s1.
What are the key properties of 4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-nitrosobenzenecarboximidamide?
4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-nitrosobenzenecarboximidamide has a molecular weight of 464.40 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-nitrosobenzenecarboximidamide is sourced from PubChem (CID 88961521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).