4-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phthalaldehyde

C25H29N5O3 — CID 155219091

IUPAC4-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phthalaldehyde
SMILESO=Cc1cnc(N2CCC(N3CC4(CCN(c5ccc(C=O)c(C=O)c5)CC4)C3)CC2)cn1
InChIInChI=1S/C25H29N5O3/c31-14-19-1-2-23(11-20(19)15-32)28-9-5-25(6-10-28)17-30(18-25)22-3-7-29(8-4-22)24-13-26-21(16-33)12-27-24/h1-2,11-16,22H,3-10,17-18H2
InChIKeyWASAEQLUJYKUTR-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.49
Rot. Bonds6

About 4-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phthalaldehyde

4-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phthalaldehyde (PubChem CID 155219091) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phthalaldehyde.

Molecular Properties

Compound Name4-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phthalaldehyde
PubChem CID155219091
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name4-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phthalaldehyde
SMILESO=Cc1cnc(N2CCC(N3CC4(CCN(c5ccc(C=O)c(C=O)c5)CC4)C3)CC2)cn1
InChIInChI=1S/C25H29N5O3/c31-14-19-1-2-23(11-20(19)15-32)28-9-5-25(6-10-28)17-30(18-25)22-3-7-29(8-4-22)24-13-26-21(16-33)12-27-24/h1-2,11-16,22H,3-10,17-18H2
InChIKeyWASAEQLUJYKUTR-UHFFFAOYSA-N
XLogP2.49
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phthalaldehyde?
The IUPAC name of 4-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phthalaldehyde (CID 155219091) is 4-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phthalaldehyde.
What is the SMILES notation for 4-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phthalaldehyde?
The canonical SMILES for 4-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phthalaldehyde is O=Cc1cnc(N2CCC(N3CC4(CCN(c5ccc(C=O)c(C=O)c5)CC4)C3)CC2)cn1.
What is the InChIKey of 4-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phthalaldehyde?
The InChIKey is WASAEQLUJYKUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c31-14-19-1-2-23(11-20(19)15-32)28-9-5-25(6-10-28)17-30(18-25)22-3-7-29(8-4-22)24-13-26-21(16-33)12-27-24/h1-2,11-16,22H,3-10,17-18H2.
What are the key properties of 4-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phthalaldehyde?
4-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phthalaldehyde has a molecular weight of 447.54 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phthalaldehyde is sourced from PubChem (CID 155219091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).