(4S)-4-hydroxy-1-[2-iodo-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]pentan-1-one

C27H23IN4O2 — CID 163935648

About (4S)-4-hydroxy-1-[2-iodo-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]pentan-1-one

(4S)-4-hydroxy-1-[2-iodo-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]pentan-1-one (PubChem CID 163935648) has the molecular formula C27H23IN4O2 and a molecular weight of 562.41 g/mol. Its IUPAC name is (4S)-4-hydroxy-1-[2-iodo-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]pentan-1-one.

Molecular Properties

• Compound Name: (4S)-4-hydroxy-1-[2-iodo-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]pentan-1-one
• PubChem CID: 163935648
• Molecular Formula: C27H23IN4O2
• Molecular Weight: 562.41 g/mol
• Exact Mass: 562.09
• IUPAC Name: (4S)-4-hydroxy-1-[2-iodo-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]pentan-1-one
• SMILES: C[C@H](O)CCC(=O)c1ccc(-c2ccc3ncn(Cc4ccc5ncccc5c4)c3n2)cc1I
• InChI: InChI=1S/C27H23IN4O2/c1-17(33)4-11-26(34)21-7-6-20(14-22(21)28)24-9-10-25-27(31-24)32(16-30-25)15-18-5-8-23-19(13-18)3-2-12-29-23/h2-3,5-10,12-14,16-17,33H,4,11,15H2,1H3/t17-/m0/s1
• InChIKey: RMOMICNHUYQRDI-KRWDZBQOSA-N
• XLogP: 5.64
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.41
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-1-[2-iodo-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]pentan-1-one?

The IUPAC name of (4S)-4-hydroxy-1-[2-iodo-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]pentan-1-one (CID 163935648) is (4S)-4-hydroxy-1-[2-iodo-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]pentan-1-one.

What is the SMILES notation for (4S)-4-hydroxy-1-[2-iodo-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]pentan-1-one?

The canonical SMILES for (4S)-4-hydroxy-1-[2-iodo-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]pentan-1-one is C[C@H](O)CCC(=O)c1ccc(-c2ccc3ncn(Cc4ccc5ncccc5c4)c3n2)cc1I.

What is the InChIKey of (4S)-4-hydroxy-1-[2-iodo-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]pentan-1-one?

The InChIKey is RMOMICNHUYQRDI-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H23IN4O2/c1-17(33)4-11-26(34)21-7-6-20(14-22(21)28)24-9-10-25-27(31-24)32(16-30-25)15-18-5-8-23-19(13-18)3-2-12-29-23/h2-3,5-10,12-14,16-17,33H,4,11,15H2,1H3/t17-/m0/s1.

What are the key properties of (4S)-4-hydroxy-1-[2-iodo-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]pentan-1-one?

(4S)-4-hydroxy-1-[2-iodo-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]pentan-1-one has a molecular weight of 562.41 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-hydroxy-1-[2-iodo-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]pentan-1-one is sourced from PubChem (CID 163935648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).