N'-[(R)-[(1S,3R)-3-methylcyclohexyl]-(2-methylphenyl)methyl]-N-(1-methyl-2-oxo-3-pyridinyl)oxamide

C23H29N3O3 — CID 100863761

IUPACN'-[(R)-[(1S,3R)-3-methylcyclohexyl]-(2-methylphenyl)methyl]-N-(1-methyl-2-oxo-3-pyridinyl)oxamide
SMILESCc1ccccc1[C@H](NC(=O)C(=O)Nc1cccn(C)c1=O)[C@H]1CCC[C@@H](C)C1
InChIInChI=1S/C23H29N3O3/c1-15-8-6-10-17(14-15)20(18-11-5-4-9-16(18)2)25-22(28)21(27)24-19-12-7-13-26(3)23(19)29/h4-5,7,9,11-13,15,17,20H,6,8,10,14H2,1-3H3,(H,24,27)(H,25,28)/t15-,17+,20-/m1/s1
InChIKeyCDALFFWLAHUQRB-OXFYSEKESA-N
MW395.50 g/mol
LogP3.32
Rot. Bonds4

About N'-[(R)-[(1S,3R)-3-methylcyclohexyl]-(2-methylphenyl)methyl]-N-(1-methyl-2-oxo-3-pyridinyl)oxamide

N'-[(R)-[(1S,3R)-3-methylcyclohexyl]-(2-methylphenyl)methyl]-N-(1-methyl-2-oxo-3-pyridinyl)oxamide (PubChem CID 100863761) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N'-[(R)-[(1S,3R)-3-methylcyclohexyl]-(2-methylphenyl)methyl]-N-(1-methyl-2-oxo-3-pyridinyl)oxamide.

Molecular Properties

Compound NameN'-[(R)-[(1S,3R)-3-methylcyclohexyl]-(2-methylphenyl)methyl]-N-(1-methyl-2-oxo-3-pyridinyl)oxamide
PubChem CID100863761
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN'-[(R)-[(1S,3R)-3-methylcyclohexyl]-(2-methylphenyl)methyl]-N-(1-methyl-2-oxo-3-pyridinyl)oxamide
SMILESCc1ccccc1[C@H](NC(=O)C(=O)Nc1cccn(C)c1=O)[C@H]1CCC[C@@H](C)C1
InChIInChI=1S/C23H29N3O3/c1-15-8-6-10-17(14-15)20(18-11-5-4-9-16(18)2)25-22(28)21(27)24-19-12-7-13-26(3)23(19)29/h4-5,7,9,11-13,15,17,20H,6,8,10,14H2,1-3H3,(H,24,27)(H,25,28)/t15-,17+,20-/m1/s1
InChIKeyCDALFFWLAHUQRB-OXFYSEKESA-N
XLogP3.32
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(R)-[(1S,3R)-3-methylcyclohexyl]-(2-methylphenyl)methyl]-N-(1-methyl-2-oxo-3-pyridinyl)oxamide?
The IUPAC name of N'-[(R)-[(1S,3R)-3-methylcyclohexyl]-(2-methylphenyl)methyl]-N-(1-methyl-2-oxo-3-pyridinyl)oxamide (CID 100863761) is N'-[(R)-[(1S,3R)-3-methylcyclohexyl]-(2-methylphenyl)methyl]-N-(1-methyl-2-oxo-3-pyridinyl)oxamide.
What is the SMILES notation for N'-[(R)-[(1S,3R)-3-methylcyclohexyl]-(2-methylphenyl)methyl]-N-(1-methyl-2-oxo-3-pyridinyl)oxamide?
The canonical SMILES for N'-[(R)-[(1S,3R)-3-methylcyclohexyl]-(2-methylphenyl)methyl]-N-(1-methyl-2-oxo-3-pyridinyl)oxamide is Cc1ccccc1[C@H](NC(=O)C(=O)Nc1cccn(C)c1=O)[C@H]1CCC[C@@H](C)C1.
What is the InChIKey of N'-[(R)-[(1S,3R)-3-methylcyclohexyl]-(2-methylphenyl)methyl]-N-(1-methyl-2-oxo-3-pyridinyl)oxamide?
The InChIKey is CDALFFWLAHUQRB-OXFYSEKESA-N. The full InChI is InChI=1S/C23H29N3O3/c1-15-8-6-10-17(14-15)20(18-11-5-4-9-16(18)2)25-22(28)21(27)24-19-12-7-13-26(3)23(19)29/h4-5,7,9,11-13,15,17,20H,6,8,10,14H2,1-3H3,(H,24,27)(H,25,28)/t15-,17+,20-/m1/s1.
What are the key properties of N'-[(R)-[(1S,3R)-3-methylcyclohexyl]-(2-methylphenyl)methyl]-N-(1-methyl-2-oxo-3-pyridinyl)oxamide?
N'-[(R)-[(1S,3R)-3-methylcyclohexyl]-(2-methylphenyl)methyl]-N-(1-methyl-2-oxo-3-pyridinyl)oxamide has a molecular weight of 395.50 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(R)-[(1S,3R)-3-methylcyclohexyl]-(2-methylphenyl)methyl]-N-(1-methyl-2-oxo-3-pyridinyl)oxamide is sourced from PubChem (CID 100863761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).