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

C24H33N3O4 — CID 110220282

IUPAC1'-methyl-N-(3-morpholin-4-ylpropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCC12CCC(CC1C(=O)NCCCN1CCOCC1)C1(C2)NC(=O)c2ccccc2O1
InChIInChI=1S/C24H33N3O4/c1-23-8-7-17(24(16-23)26-21(28)18-5-2-3-6-20(18)31-24)15-19(23)22(29)25-9-4-10-27-11-13-30-14-12-27/h2-3,5-6,17,19H,4,7-16H2,1H3,(H,25,29)(H,26,28)
InChIKeyQRNRQACHRGPSAP-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.17
Rot. Bonds5

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

1'-methyl-N-(3-morpholin-4-ylpropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 110220282) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1'-methyl-N-(3-morpholin-4-ylpropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name1'-methyl-N-(3-morpholin-4-ylpropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID110220282
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name1'-methyl-N-(3-morpholin-4-ylpropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCC12CCC(CC1C(=O)NCCCN1CCOCC1)C1(C2)NC(=O)c2ccccc2O1
InChIInChI=1S/C24H33N3O4/c1-23-8-7-17(24(16-23)26-21(28)18-5-2-3-6-20(18)31-24)15-19(23)22(29)25-9-4-10-27-11-13-30-14-12-27/h2-3,5-6,17,19H,4,7-16H2,1H3,(H,25,29)(H,26,28)
InChIKeyQRNRQACHRGPSAP-UHFFFAOYSA-N
XLogP2.17
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(1'S,2S,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 124909872
(1'S,2R,2'S,4'R)-N-[2-(diethylamino)ethyl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124911697
(1'R,2S,2'S,4'S)-1'-methyl-2'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-4-one
CID 98069066
(1'S,2R,2'S,4'R)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124944066
(1'R,2S,2'S,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069374
(1'R,2S,2'S,4'R)-1'-methyl-4-oxo-N-propan-2-ylspiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95800421
N-cyclopentyl-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220241
(1'R,2S,2'S,4'S)-1'-methyl-2'-(piperidine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-4-one
CID 98069078
(1'S,2S,2'S,4'R)-1'-methyl-4-oxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124911865
(1'R,2S,2'S,4'S)-N-[(3S,4R)-4-hydroxythiolan-3-yl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069681
(1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124911662

Frequently Asked Questions

What is the IUPAC name of 1'-methyl-N-(3-morpholin-4-ylpropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of 1'-methyl-N-(3-morpholin-4-ylpropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 110220282) is 1'-methyl-N-(3-morpholin-4-ylpropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for 1'-methyl-N-(3-morpholin-4-ylpropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for 1'-methyl-N-(3-morpholin-4-ylpropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is CC12CCC(CC1C(=O)NCCCN1CCOCC1)C1(C2)NC(=O)c2ccccc2O1.
What is the InChIKey of 1'-methyl-N-(3-morpholin-4-ylpropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is QRNRQACHRGPSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-23-8-7-17(24(16-23)26-21(28)18-5-2-3-6-20(18)31-24)15-19(23)22(29)25-9-4-10-27-11-13-30-14-12-27/h2-3,5-6,17,19H,4,7-16H2,1H3,(H,25,29)(H,26,28).
What are the key properties of 1'-methyl-N-(3-morpholin-4-ylpropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
1'-methyl-N-(3-morpholin-4-ylpropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-N-(3-morpholin-4-ylpropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 110220282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).