(3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[8-(1-hydroxy-2-methylpropyl)imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]pentan-1-one

C32H37ClN2O4 — CID 159212395

About (3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[8-(1-hydroxy-2-methylpropyl)imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]pentan-1-one

(3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[8-(1-hydroxy-2-methylpropyl)imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]pentan-1-one (PubChem CID 159212395) has the molecular formula C32H37ClN2O4 and a molecular weight of 549.11 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[8-(1-hydroxy-2-methylpropyl)imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]pentan-1-one.

Molecular Properties

• Compound Name: (3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[8-(1-hydroxy-2-methylpropyl)imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]pentan-1-one
• PubChem CID: 159212395
• Molecular Formula: C32H37ClN2O4
• Molecular Weight: 549.11 g/mol
• Exact Mass: 548.24
• IUPAC Name: (3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[8-(1-hydroxy-2-methylpropyl)imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]pentan-1-one
• SMILES: CC(C)Oc1ccc(C(=O)C[C@H](CCO)Cc2ccc(-c3cn4cccc(C(O)C(C)C)c4n3)cc2)cc1Cl
• InChI: InChI=1S/C32H37ClN2O4/c1-20(2)31(38)26-6-5-14-35-19-28(34-32(26)35)24-9-7-22(8-10-24)16-23(13-15-36)17-29(37)25-11-12-30(27(33)18-25)39-21(3)4/h5-12,14,18-21,23,31,36,38H,13,15-17H2,1-4H3/t23-,31?/m1/s1
• InChIKey: KQQQPNHOFIFZEO-WNEYBHKTSA-N
• XLogP: 6.95
• TPSA: 84.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.11
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[8-(1-hydroxy-2-methylpropyl)imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]pentan-1-one?

The IUPAC name of (3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[8-(1-hydroxy-2-methylpropyl)imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]pentan-1-one (CID 159212395) is (3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[8-(1-hydroxy-2-methylpropyl)imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]pentan-1-one.

What is the SMILES notation for (3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[8-(1-hydroxy-2-methylpropyl)imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]pentan-1-one?

The canonical SMILES for (3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[8-(1-hydroxy-2-methylpropyl)imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]pentan-1-one is CC(C)Oc1ccc(C(=O)C[C@H](CCO)Cc2ccc(-c3cn4cccc(C(O)C(C)C)c4n3)cc2)cc1Cl.

What is the InChIKey of (3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[8-(1-hydroxy-2-methylpropyl)imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]pentan-1-one?

The InChIKey is KQQQPNHOFIFZEO-WNEYBHKTSA-N. The full InChI is InChI=1S/C32H37ClN2O4/c1-20(2)31(38)26-6-5-14-35-19-28(34-32(26)35)24-9-7-22(8-10-24)16-23(13-15-36)17-29(37)25-11-12-30(27(33)18-25)39-21(3)4/h5-12,14,18-21,23,31,36,38H,13,15-17H2,1-4H3/t23-,31?/m1/s1.

What are the key properties of (3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[8-(1-hydroxy-2-methylpropyl)imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]pentan-1-one?

(3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[8-(1-hydroxy-2-methylpropyl)imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]pentan-1-one has a molecular weight of 549.11 g/mol, XLogP of 6.95, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[8-(1-hydroxy-2-methylpropyl)imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]pentan-1-one is sourced from PubChem (CID 159212395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).