2-[4-[2-(7-azabicyclo[4.2.0]octa-1(8),2,4-trien-3-yl)-4-cyclobutylidene-9-methylpyrido[1,2-a]pyrimidin-7-yl]piperidin-1-yl]ethanol

C27H32N4O — CID 142511222

IUPAC2-[4-[2-(7-azabicyclo[4.2.0]octa-1(8),2,4-trien-3-yl)-4-cyclobutylidene-9-methylpyrido[1,2-a]pyrimidin-7-yl]piperidin-1-yl]ethanol
SMILESCC1=CC(C2CCN(CCO)CC2)=CN2C1=NC(C1=CC3=CNC3C=C1)=CC2=C1CCC1
InChIInChI=1S/C27H32N4O/c1-18-13-23(19-7-9-30(10-8-19)11-12-32)17-31-26(20-3-2-4-20)15-25(29-27(18)31)21-5-6-24-22(14-21)16-28-24/h5-6,13-17,19,24,28,32H,2-4,7-12H2,1H3
InChIKeyPNNFQJZVJJZEND-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.92
Rot. Bonds4

About 2-[4-[2-(7-azabicyclo[4.2.0]octa-1(8),2,4-trien-3-yl)-4-cyclobutylidene-9-methylpyrido[1,2-a]pyrimidin-7-yl]piperidin-1-yl]ethanol

2-[4-[2-(7-azabicyclo[4.2.0]octa-1(8),2,4-trien-3-yl)-4-cyclobutylidene-9-methylpyrido[1,2-a]pyrimidin-7-yl]piperidin-1-yl]ethanol (PubChem CID 142511222) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[4-[2-(7-azabicyclo[4.2.0]octa-1(8),2,4-trien-3-yl)-4-cyclobutylidene-9-methylpyrido[1,2-a]pyrimidin-7-yl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-(7-azabicyclo[4.2.0]octa-1(8),2,4-trien-3-yl)-4-cyclobutylidene-9-methylpyrido[1,2-a]pyrimidin-7-yl]piperidin-1-yl]ethanol
PubChem CID142511222
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name2-[4-[2-(7-azabicyclo[4.2.0]octa-1(8),2,4-trien-3-yl)-4-cyclobutylidene-9-methylpyrido[1,2-a]pyrimidin-7-yl]piperidin-1-yl]ethanol
SMILESCC1=CC(C2CCN(CCO)CC2)=CN2C1=NC(C1=CC3=CNC3C=C1)=CC2=C1CCC1
InChIInChI=1S/C27H32N4O/c1-18-13-23(19-7-9-30(10-8-19)11-12-32)17-31-26(20-3-2-4-20)15-25(29-27(18)31)21-5-6-24-22(14-21)16-28-24/h5-6,13-17,19,24,28,32H,2-4,7-12H2,1H3
InChIKeyPNNFQJZVJJZEND-UHFFFAOYSA-N
XLogP3.92
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(7-azabicyclo[4.2.0]octa-1(8),2,4-trien-3-yl)-4-cyclobutylidene-9-methylpyrido[1,2-a]pyrimidin-7-yl]piperidin-1-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol;(Z)-3,4-dimethyloct-4-ene
CID 142511137
2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol
CID 142511138

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(7-azabicyclo[4.2.0]octa-1(8),2,4-trien-3-yl)-4-cyclobutylidene-9-methylpyrido[1,2-a]pyrimidin-7-yl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[4-[2-(7-azabicyclo[4.2.0]octa-1(8),2,4-trien-3-yl)-4-cyclobutylidene-9-methylpyrido[1,2-a]pyrimidin-7-yl]piperidin-1-yl]ethanol (CID 142511222) is 2-[4-[2-(7-azabicyclo[4.2.0]octa-1(8),2,4-trien-3-yl)-4-cyclobutylidene-9-methylpyrido[1,2-a]pyrimidin-7-yl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-(7-azabicyclo[4.2.0]octa-1(8),2,4-trien-3-yl)-4-cyclobutylidene-9-methylpyrido[1,2-a]pyrimidin-7-yl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-(7-azabicyclo[4.2.0]octa-1(8),2,4-trien-3-yl)-4-cyclobutylidene-9-methylpyrido[1,2-a]pyrimidin-7-yl]piperidin-1-yl]ethanol is CC1=CC(C2CCN(CCO)CC2)=CN2C1=NC(C1=CC3=CNC3C=C1)=CC2=C1CCC1.
What is the InChIKey of 2-[4-[2-(7-azabicyclo[4.2.0]octa-1(8),2,4-trien-3-yl)-4-cyclobutylidene-9-methylpyrido[1,2-a]pyrimidin-7-yl]piperidin-1-yl]ethanol?
The InChIKey is PNNFQJZVJJZEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O/c1-18-13-23(19-7-9-30(10-8-19)11-12-32)17-31-26(20-3-2-4-20)15-25(29-27(18)31)21-5-6-24-22(14-21)16-28-24/h5-6,13-17,19,24,28,32H,2-4,7-12H2,1H3.
What are the key properties of 2-[4-[2-(7-azabicyclo[4.2.0]octa-1(8),2,4-trien-3-yl)-4-cyclobutylidene-9-methylpyrido[1,2-a]pyrimidin-7-yl]piperidin-1-yl]ethanol?
2-[4-[2-(7-azabicyclo[4.2.0]octa-1(8),2,4-trien-3-yl)-4-cyclobutylidene-9-methylpyrido[1,2-a]pyrimidin-7-yl]piperidin-1-yl]ethanol has a molecular weight of 428.58 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(7-azabicyclo[4.2.0]octa-1(8),2,4-trien-3-yl)-4-cyclobutylidene-9-methylpyrido[1,2-a]pyrimidin-7-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 142511222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).