2-[6-[[(1R)-4-[4-(2-cyano-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid

C31H33N3O4 — CID 126701356

About 2-[6-[[(1R)-4-[4-(2-cyano-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid

2-[6-[[(1R)-4-[4-(2-cyano-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid (PubChem CID 126701356) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[6-[[(1R)-4-[4-(2-cyano-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[(1R)-4-[4-(2-cyano-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid
• PubChem CID: 126701356
• Molecular Formula: C31H33N3O4
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.25
• IUPAC Name: 2-[6-[[(1R)-4-[4-(2-cyano-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid
• SMILES: Cc1cc(OCC(C)(C)C#N)cc(C)c1-c1cccc2c1CC[C@H]2Nc1cnc2c(c1)OCC2CC(=O)O
• InChI: InChI=1S/C31H33N3O4/c1-18-10-22(38-17-31(3,4)16-32)11-19(2)29(18)25-7-5-6-24-23(25)8-9-26(24)34-21-13-27-30(33-14-21)20(15-37-27)12-28(35)36/h5-7,10-11,13-14,20,26,34H,8-9,12,15,17H2,1-4H3,(H,35,36)/t20?,26-/m1/s1
• InChIKey: ZUBQSHDBIMPSPA-NBXNUCLWSA-N
• XLogP: 6.34
• TPSA: 104.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-4-[4-(2-cyano-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid?

The IUPAC name of 2-[6-[[(1R)-4-[4-(2-cyano-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid (CID 126701356) is 2-[6-[[(1R)-4-[4-(2-cyano-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[[(1R)-4-[4-(2-cyano-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[(1R)-4-[4-(2-cyano-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid is Cc1cc(OCC(C)(C)C#N)cc(C)c1-c1cccc2c1CC[C@H]2Nc1cnc2c(c1)OCC2CC(=O)O.

What is the InChIKey of 2-[6-[[(1R)-4-[4-(2-cyano-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid?

The InChIKey is ZUBQSHDBIMPSPA-NBXNUCLWSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-18-10-22(38-17-31(3,4)16-32)11-19(2)29(18)25-7-5-6-24-23(25)8-9-26(24)34-21-13-27-30(33-14-21)20(15-37-27)12-28(35)36/h5-7,10-11,13-14,20,26,34H,8-9,12,15,17H2,1-4H3,(H,35,36)/t20?,26-/m1/s1.

What are the key properties of 2-[6-[[(1R)-4-[4-(2-cyano-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid?

2-[6-[[(1R)-4-[4-(2-cyano-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid has a molecular weight of 511.62 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1R)-4-[4-(2-cyano-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 126701356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).