N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5S)-2-[3-[(dimethylamino)methyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide

C23H31N7O2 — CID 170058243

IUPACN-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5S)-2-[3-[(dimethylamino)methyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide
SMILES[H]/N=C/c1c(N)ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2cccc(CN(C)C)c2)c1N
InChIInChI=1S/C23H31N7O2/c1-14-7-8-19(16-6-4-5-15(9-16)13-29(2)3)30(12-14)23(32)22(31)28-18-11-27-21(26)17(10-24)20(18)25/h4-6,9-11,14,19,24H,7-8,12-13H2,1-3H3,(H,28,31)(H4,25,26,27)/b24-10+/t14-,19+/m0/s1
InChIKeyLGDRUYJJEQSKEN-ZWXOMXBVSA-N
MW437.55 g/mol
LogP2.24
Rot. Bonds5

About N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5S)-2-[3-[(dimethylamino)methyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide

N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5S)-2-[3-[(dimethylamino)methyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide (PubChem CID 170058243) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5S)-2-[3-[(dimethylamino)methyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5S)-2-[3-[(dimethylamino)methyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide
PubChem CID170058243
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC NameN-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5S)-2-[3-[(dimethylamino)methyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide
SMILES[H]/N=C/c1c(N)ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2cccc(CN(C)C)c2)c1N
InChIInChI=1S/C23H31N7O2/c1-14-7-8-19(16-6-4-5-15(9-16)13-29(2)3)30(12-14)23(32)22(31)28-18-11-27-21(26)17(10-24)20(18)25/h4-6,9-11,14,19,24H,7-8,12-13H2,1-3H3,(H,28,31)(H4,25,26,27)/b24-10+/t14-,19+/m0/s1
InChIKeyLGDRUYJJEQSKEN-ZWXOMXBVSA-N
XLogP2.24
TPSA141.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5S)-2-[3-[(dimethylamino)methyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide 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 N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5S)-2-[3-[(dimethylamino)methyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5S)-2-[3-[(dimethylamino)methyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide (CID 170058243) is N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5S)-2-[3-[(dimethylamino)methyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5S)-2-[3-[(dimethylamino)methyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5S)-2-[3-[(dimethylamino)methyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide is [H]/N=C/c1c(N)ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2cccc(CN(C)C)c2)c1N.
What is the InChIKey of N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5S)-2-[3-[(dimethylamino)methyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
The InChIKey is LGDRUYJJEQSKEN-ZWXOMXBVSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-14-7-8-19(16-6-4-5-15(9-16)13-29(2)3)30(12-14)23(32)22(31)28-18-11-27-21(26)17(10-24)20(18)25/h4-6,9-11,14,19,24H,7-8,12-13H2,1-3H3,(H,28,31)(H4,25,26,27)/b24-10+/t14-,19+/m0/s1.
What are the key properties of N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5S)-2-[3-[(dimethylamino)methyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5S)-2-[3-[(dimethylamino)methyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide has a molecular weight of 437.55 g/mol, XLogP of 2.24, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5S)-2-[3-[(dimethylamino)methyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 170058243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).