(1R,4R)-5-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C30H27N7O2 — CID 174235774

About (1R,4R)-5-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,4R)-5-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 174235774) has the molecular formula C30H27N7O2 and a molecular weight of 517.59 g/mol. Its IUPAC name is (1R,4R)-5-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4R)-5-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 174235774
• Molecular Formula: C30H27N7O2
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.22
• IUPAC Name: (1R,4R)-5-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CN2C[C@H]3C[C@@H]2CN3C(=O)O)cc1
• InChI: InChI=1S/C30H27N7O2/c31-27-24(7-4-14-32-27)28-34-26-13-12-25(20-5-2-1-3-6-20)33-29(26)37(28)21-10-8-19(9-11-21)16-35-17-23-15-22(35)18-36(23)30(38)39/h1-14,22-23H,15-18H2,(H2,31,32)(H,38,39)/t22-,23-/m1/s1
• InChIKey: KWXZPDXBIRZGDY-DHIUTWEWSA-N
• XLogP: 4.67
• TPSA: 113.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of (1R,4R)-5-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 174235774) is (1R,4R)-5-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for (1R,4R)-5-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for (1R,4R)-5-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CN2C[C@H]3C[C@@H]2CN3C(=O)O)cc1.

What is the InChIKey of (1R,4R)-5-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is KWXZPDXBIRZGDY-DHIUTWEWSA-N. The full InChI is InChI=1S/C30H27N7O2/c31-27-24(7-4-14-32-27)28-34-26-13-12-25(20-5-2-1-3-6-20)33-29(26)37(28)21-10-8-19(9-11-21)16-35-17-23-15-22(35)18-36(23)30(38)39/h1-14,22-23H,15-18H2,(H2,31,32)(H,38,39)/t22-,23-/m1/s1.

What are the key properties of (1R,4R)-5-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

(1R,4R)-5-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 517.59 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R)-5-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 174235774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).