3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-9-(cyclopentanecarbonyl)-3,9-diazabicyclo[3.3.1]nonan-7-one

C26H28ClN5O2 — CID 168863988

IUPAC3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-9-(cyclopentanecarbonyl)-3,9-diazabicyclo[3.3.1]nonan-7-one
SMILESO=C1CC2CN(Cc3c(-c4ccc(Cl)cc4)nc4ncccn34)CC(C1)N2C(=O)C1CCCC1
InChIInChI=1S/C26H28ClN5O2/c27-19-8-6-17(7-9-19)24-23(31-11-3-10-28-26(31)29-24)16-30-14-20-12-22(33)13-21(15-30)32(20)25(34)18-4-1-2-5-18/h3,6-11,18,20-21H,1-2,4-5,12-16H2
InChIKeyDSYIBWMBULWPHS-UHFFFAOYSA-N
MW478.00 g/mol
LogP3.98
Rot. Bonds4

About 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-9-(cyclopentanecarbonyl)-3,9-diazabicyclo[3.3.1]nonan-7-one

3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-9-(cyclopentanecarbonyl)-3,9-diazabicyclo[3.3.1]nonan-7-one (PubChem CID 168863988) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-9-(cyclopentanecarbonyl)-3,9-diazabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-9-(cyclopentanecarbonyl)-3,9-diazabicyclo[3.3.1]nonan-7-one
PubChem CID168863988
Molecular FormulaC26H28ClN5O2
Molecular Weight478.00 g/mol
Exact Mass477.19
IUPAC Name3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-9-(cyclopentanecarbonyl)-3,9-diazabicyclo[3.3.1]nonan-7-one
SMILESO=C1CC2CN(Cc3c(-c4ccc(Cl)cc4)nc4ncccn34)CC(C1)N2C(=O)C1CCCC1
InChIInChI=1S/C26H28ClN5O2/c27-19-8-6-17(7-9-19)24-23(31-11-3-10-28-26(31)29-24)16-30-14-20-12-22(33)13-21(15-30)32(20)25(34)18-4-1-2-5-18/h3,6-11,18,20-21H,1-2,4-5,12-16H2
InChIKeyDSYIBWMBULWPHS-UHFFFAOYSA-N
XLogP3.98
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-9-(cyclopentanecarbonyl)-3,9-diazabicyclo[3.3.1]nonan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-9-(cyclopentanecarbonyl)-3,9-diazabicyclo[3.3.1]nonan-7-one?
The IUPAC name of 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-9-(cyclopentanecarbonyl)-3,9-diazabicyclo[3.3.1]nonan-7-one (CID 168863988) is 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-9-(cyclopentanecarbonyl)-3,9-diazabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-9-(cyclopentanecarbonyl)-3,9-diazabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-9-(cyclopentanecarbonyl)-3,9-diazabicyclo[3.3.1]nonan-7-one is O=C1CC2CN(Cc3c(-c4ccc(Cl)cc4)nc4ncccn34)CC(C1)N2C(=O)C1CCCC1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-9-(cyclopentanecarbonyl)-3,9-diazabicyclo[3.3.1]nonan-7-one?
The InChIKey is DSYIBWMBULWPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c27-19-8-6-17(7-9-19)24-23(31-11-3-10-28-26(31)29-24)16-30-14-20-12-22(33)13-21(15-30)32(20)25(34)18-4-1-2-5-18/h3,6-11,18,20-21H,1-2,4-5,12-16H2.
What are the key properties of 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-9-(cyclopentanecarbonyl)-3,9-diazabicyclo[3.3.1]nonan-7-one?
3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-9-(cyclopentanecarbonyl)-3,9-diazabicyclo[3.3.1]nonan-7-one has a molecular weight of 478.00 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-9-(cyclopentanecarbonyl)-3,9-diazabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 168863988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).