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

C30H37N5O3 — CID 133073527

About 1'-[(1-benzylpyrazol-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'-[(1-benzylpyrazol-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 133073527) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is 1'-[(1-benzylpyrazol-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'-[(1-benzylpyrazol-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: 133073527
• Molecular Formula: C30H37N5O3
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.29
• IUPAC Name: 1'-[(1-benzylpyrazol-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(Cc3cnn(Cc4ccccc4)c3)CC2)C(=O)NCCOc2ccccc21
• InChI: InChI=1S/C30H37N5O3/c36-28-26-10-4-5-11-27(26)38-19-16-32-29(37)30(12-6-7-15-31-28)13-17-34(18-14-30)21-25-20-33-35(23-25)22-24-8-2-1-3-9-24/h1-5,8-11,20,23H,6-7,12-19,21-22H2,(H,31,36)(H,32,37)
• InChIKey: QUYAWMKHGKWEFB-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1'-[(1-benzylpyrazol-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'-[(1-benzylpyrazol-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 133073527) is 1'-[(1-benzylpyrazol-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'-[(1-benzylpyrazol-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'-[(1-benzylpyrazol-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(Cc3cnn(Cc4ccccc4)c3)CC2)C(=O)NCCOc2ccccc21.

What is the InChIKey of 1'-[(1-benzylpyrazol-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 QUYAWMKHGKWEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3/c36-28-26-10-4-5-11-27(26)38-19-16-32-29(37)30(12-6-7-15-31-28)13-17-34(18-14-30)21-25-20-33-35(23-25)22-24-8-2-1-3-9-24/h1-5,8-11,20,23H,6-7,12-19,21-22H2,(H,31,36)(H,32,37).

What are the key properties of 1'-[(1-benzylpyrazol-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'-[(1-benzylpyrazol-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 515.66 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(1-benzylpyrazol-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 133073527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).