1'-(2-aminoacetyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

C22H32N4O4 — CID 110074342

IUPAC1'-(2-aminoacetyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
SMILESCN1CCOc2ccccc2C(=O)NCCCCC2(CCN(C(=O)CN)CC2)C1=O
InChIInChI=1S/C22H32N4O4/c1-25-14-15-30-18-7-3-2-6-17(18)20(28)24-11-5-4-8-22(21(25)29)9-12-26(13-10-22)19(27)16-23/h2-3,6-7H,4-5,8-16,23H2,1H3,(H,24,28)
InChIKeyVEQOMOLQJHNBSK-UHFFFAOYSA-N
MW416.52 g/mol
LogP1.00
Rot. Bonds1

About 1'-(2-aminoacetyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

1'-(2-aminoacetyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (PubChem CID 110074342) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1'-(2-aminoacetyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione.

Molecular Properties

Compound Name1'-(2-aminoacetyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
PubChem CID110074342
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name1'-(2-aminoacetyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
SMILESCN1CCOc2ccccc2C(=O)NCCCCC2(CCN(C(=O)CN)CC2)C1=O
InChIInChI=1S/C22H32N4O4/c1-25-14-15-30-18-7-3-2-6-17(18)20(28)24-11-5-4-8-22(21(25)29)9-12-26(13-10-22)19(27)16-23/h2-3,6-7H,4-5,8-16,23H2,1H3,(H,24,28)
InChIKeyVEQOMOLQJHNBSK-UHFFFAOYSA-N
XLogP1.00
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1'-(2-aminoacetyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-aminoacetyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
The IUPAC name of 1'-(2-aminoacetyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (CID 110074342) is 1'-(2-aminoacetyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione.
What is the SMILES notation for 1'-(2-aminoacetyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
The canonical SMILES for 1'-(2-aminoacetyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione is CN1CCOc2ccccc2C(=O)NCCCCC2(CCN(C(=O)CN)CC2)C1=O.
What is the InChIKey of 1'-(2-aminoacetyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
The InChIKey is VEQOMOLQJHNBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-25-14-15-30-18-7-3-2-6-17(18)20(28)24-11-5-4-8-22(21(25)29)9-12-26(13-10-22)19(27)16-23/h2-3,6-7H,4-5,8-16,23H2,1H3,(H,24,28).
What are the key properties of 1'-(2-aminoacetyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
1'-(2-aminoacetyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione has a molecular weight of 416.52 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-aminoacetyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione is sourced from PubChem (CID 110074342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).