N-[(6-chloro-3-pyridinyl)methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide

C18H18ClN3O3 — CID 98404984

IUPACN-[(6-chloro-3-pyridinyl)methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)nc1)C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C18H18ClN3O3/c1-21(8-10-2-5-13(19)20-7-10)14(23)9-22-17(24)15-11-3-4-12(6-11)16(15)18(22)25/h2-5,7,11-12,15-16H,6,8-9H2,1H3/t11-,12-,15-,16+/m0/s1
InChIKeyBGGSVGZKLTVHSV-GVAFMPQTSA-N
MW359.81 g/mol
LogP1.50
Rot. Bonds4

About N-[(6-chloro-3-pyridinyl)methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide

N-[(6-chloro-3-pyridinyl)methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide (PubChem CID 98404984) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
PubChem CID98404984
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)nc1)C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C18H18ClN3O3/c1-21(8-10-2-5-13(19)20-7-10)14(23)9-22-17(24)15-11-3-4-12(6-11)16(15)18(22)25/h2-5,7,11-12,15-16H,6,8-9H2,1H3/t11-,12-,15-,16+/m0/s1
InChIKeyBGGSVGZKLTVHSV-GVAFMPQTSA-N
XLogP1.50
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
CID 98457686
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 98381937
N-[(6-chloro-3-pyridinyl)methyl]-4-[(2,5-dioxoimidazolidin-1-yl)methyl]-N-methylbenzamide
CID 78851149
(1R,2R,6S,7R)-4-[[4-[[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98096748
N-cyclopropyl-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 98886415
N-cyclopropyl-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 98511802
N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-3-[(3S)-1-methylpiperidin-3-yl]propanamide
CID 97208737
N-benzyl-N-butyl-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98182241
N-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylacetamide
CID 46807277
N-[(6-chloro-3-pyridinyl)methyl]-N-methylprop-1-en-2-amine
CID 89003402
N-[(2R)-3,3-dimethylbutan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
CID 98232935
N-(1,3-benzothiazol-2-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide
CID 51333313

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide (CID 98404984) is N-[(6-chloro-3-pyridinyl)methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide is CN(Cc1ccc(Cl)nc1)C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide?
The InChIKey is BGGSVGZKLTVHSV-GVAFMPQTSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-21(8-10-2-5-13(19)20-7-10)14(23)9-22-17(24)15-11-3-4-12(6-11)16(15)18(22)25/h2-5,7,11-12,15-16H,6,8-9H2,1H3/t11-,12-,15-,16+/m0/s1.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide?
N-[(6-chloro-3-pyridinyl)methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide has a molecular weight of 359.81 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide is sourced from PubChem (CID 98404984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).