1'-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

C29H40N6O3 — CID 110065478

About 1'-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

1'-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (PubChem CID 110065478) has the molecular formula C29H40N6O3 and a molecular weight of 520.68 g/mol. Its IUPAC name is 1'-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione.

Molecular Properties

• Compound Name: 1'-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
• PubChem CID: 110065478
• Molecular Formula: C29H40N6O3
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.32
• IUPAC Name: 1'-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
• SMILES: O=C1NCCCCC2(CCN(Cc3ccnc(N4CCCCC4)n3)CC2)C(=O)NCCOc2ccccc21
• InChI: InChI=1S/C29H40N6O3/c36-26-24-8-2-3-9-25(24)38-21-16-31-27(37)29(11-4-5-14-30-26)12-19-34(20-13-29)22-23-10-15-32-28(33-23)35-17-6-1-7-18-35/h2-3,8-10,15H,1,4-7,11-14,16-22H2,(H,30,36)(H,31,37)
• InChIKey: OORNLUXLPZDVLP-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1'-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]spiro[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-piperidin-1-ylpyrimidin-4-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (CID 110065478) is 1'-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]spiro[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-piperidin-1-ylpyrimidin-4-yl)methyl]spiro[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-piperidin-1-ylpyrimidin-4-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione is O=C1NCCCCC2(CCN(Cc3ccnc(N4CCCCC4)n3)CC2)C(=O)NCCOc2ccccc21.

What is the InChIKey of 1'-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?

The InChIKey is OORNLUXLPZDVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O3/c36-26-24-8-2-3-9-25(24)38-21-16-31-27(37)29(11-4-5-14-30-26)12-19-34(20-13-29)22-23-10-15-32-28(33-23)35-17-6-1-7-18-35/h2-3,8-10,15H,1,4-7,11-14,16-22H2,(H,30,36)(H,31,37).

What are the key properties of 1'-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?

1'-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]spiro[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 520.68 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]spiro[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 110065478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).