(1'S,2R,2'R,4'R)-N-(3-methoxypropyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C21H28N2O4 — CID 124909875

IUPAC(1'S,2R,2'R,4'R)-N-(3-methoxypropyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCOCCCNC(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2ccccc2O1
InChIInChI=1S/C21H28N2O4/c1-20-9-8-14(12-16(20)19(25)22-10-5-11-26-2)21(13-20)23-18(24)15-6-3-4-7-17(15)27-21/h3-4,6-7,14,16H,5,8-13H2,1-2H3,(H,22,25)(H,23,24)/t14-,16+,20+,21-/m1/s1
InChIKeyARUMTAYSTDBRDZ-IEARMKQFSA-N
MW372.47 g/mol
LogP2.48
Rot. Bonds5

About (1'S,2R,2'R,4'R)-N-(3-methoxypropyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

(1'S,2R,2'R,4'R)-N-(3-methoxypropyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 124909875) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (1'S,2R,2'R,4'R)-N-(3-methoxypropyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'S,2R,2'R,4'R)-N-(3-methoxypropyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID124909875
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(1'S,2R,2'R,4'R)-N-(3-methoxypropyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCOCCCNC(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2ccccc2O1
InChIInChI=1S/C21H28N2O4/c1-20-9-8-14(12-16(20)19(25)22-10-5-11-26-2)21(13-20)23-18(24)15-6-3-4-7-17(15)27-21/h3-4,6-7,14,16H,5,8-13H2,1-2H3,(H,22,25)(H,23,24)/t14-,16+,20+,21-/m1/s1
InChIKeyARUMTAYSTDBRDZ-IEARMKQFSA-N
XLogP2.48
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'S,2R,2'R,4'R)-N-(3-methoxypropyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2R,2'R,4'R)-N-(3-methoxypropyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'S,2R,2'R,4'R)-N-(3-methoxypropyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 124909875) is (1'S,2R,2'R,4'R)-N-(3-methoxypropyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'S,2R,2'R,4'R)-N-(3-methoxypropyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'S,2R,2'R,4'R)-N-(3-methoxypropyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is COCCCNC(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2ccccc2O1.
What is the InChIKey of (1'S,2R,2'R,4'R)-N-(3-methoxypropyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is ARUMTAYSTDBRDZ-IEARMKQFSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-20-9-8-14(12-16(20)19(25)22-10-5-11-26-2)21(13-20)23-18(24)15-6-3-4-7-17(15)27-21/h3-4,6-7,14,16H,5,8-13H2,1-2H3,(H,22,25)(H,23,24)/t14-,16+,20+,21-/m1/s1.
What are the key properties of (1'S,2R,2'R,4'R)-N-(3-methoxypropyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'S,2R,2'R,4'R)-N-(3-methoxypropyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,2'R,4'R)-N-(3-methoxypropyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 124909875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).