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

C23H29N3O4 — CID 110220267

IUPAC1-(1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl)piperidine-4-carboxamide
SMILESCC12CCC(CC1C(=O)N1CCC(C(N)=O)CC1)C1(C2)NC(=O)c2ccccc2O1
InChIInChI=1S/C23H29N3O4/c1-22-9-6-15(12-17(22)21(29)26-10-7-14(8-11-26)19(24)27)23(13-22)25-20(28)16-4-2-3-5-18(16)30-23/h2-5,14-15,17H,6-13H2,1H3,(H2,24,27)(H,25,28)
InChIKeyTXXBQUKQQZHPHV-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.06
Rot. Bonds2

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

1-(1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl)piperidine-4-carboxamide (PubChem CID 110220267) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-(1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl)piperidine-4-carboxamide
PubChem CID110220267
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name1-(1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl)piperidine-4-carboxamide
SMILESCC12CCC(CC1C(=O)N1CCC(C(N)=O)CC1)C1(C2)NC(=O)c2ccccc2O1
InChIInChI=1S/C23H29N3O4/c1-22-9-6-15(12-17(22)21(29)26-10-7-14(8-11-26)19(24)27)23(13-22)25-20(28)16-4-2-3-5-18(16)30-23/h2-5,14-15,17H,6-13H2,1H3,(H2,24,27)(H,25,28)
InChIKeyTXXBQUKQQZHPHV-UHFFFAOYSA-N
XLogP2.06
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl)piperidine-4-carboxamide?
The IUPAC name of 1-(1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl)piperidine-4-carboxamide (CID 110220267) is 1-(1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl)piperidine-4-carboxamide is CC12CCC(CC1C(=O)N1CCC(C(N)=O)CC1)C1(C2)NC(=O)c2ccccc2O1.
What is the InChIKey of 1-(1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl)piperidine-4-carboxamide?
The InChIKey is TXXBQUKQQZHPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-22-9-6-15(12-17(22)21(29)26-10-7-14(8-11-26)19(24)27)23(13-22)25-20(28)16-4-2-3-5-18(16)30-23/h2-5,14-15,17H,6-13H2,1H3,(H2,24,27)(H,25,28).
What are the key properties of 1-(1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl)piperidine-4-carboxamide?
1-(1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl)piperidine-4-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 110220267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).