3-[[(1R)-5-(4-cyclopropyloxy-N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid

C26H27N3O3 — CID 118606508

About 3-[[(1R)-5-(4-cyclopropyloxy-N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[(1R)-5-(4-cyclopropyloxy-N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 118606508) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[[(1R)-5-(4-cyclopropyloxy-N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(1R)-5-(4-cyclopropyloxy-N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid
• PubChem CID: 118606508
• Molecular Formula: C26H27N3O3
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.21
• IUPAC Name: 3-[[(1R)-5-(4-cyclopropyloxy-N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid
• SMILES: CN(c1ccc(OC2CC2)cc1)c1ccc2c(c1)CC[C@H]2CNc1cnccc1C(=O)O
• InChI: InChI=1S/C26H27N3O3/c1-29(19-4-7-21(8-5-19)32-22-9-10-22)20-6-11-23-17(14-20)2-3-18(23)15-28-25-16-27-13-12-24(25)26(30)31/h4-8,11-14,16,18,22,28H,2-3,9-10,15H2,1H3,(H,30,31)/t18-/m0/s1
• InChIKey: YKLGMSYKWYENRN-SFHVURJKSA-N
• XLogP: 5.23
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-5-(4-cyclopropyloxy-N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid?

The IUPAC name of 3-[[(1R)-5-(4-cyclopropyloxy-N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid (CID 118606508) is 3-[[(1R)-5-(4-cyclopropyloxy-N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[[(1R)-5-(4-cyclopropyloxy-N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[[(1R)-5-(4-cyclopropyloxy-N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid is CN(c1ccc(OC2CC2)cc1)c1ccc2c(c1)CC[C@H]2CNc1cnccc1C(=O)O.

What is the InChIKey of 3-[[(1R)-5-(4-cyclopropyloxy-N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid?

The InChIKey is YKLGMSYKWYENRN-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-29(19-4-7-21(8-5-19)32-22-9-10-22)20-6-11-23-17(14-20)2-3-18(23)15-28-25-16-27-13-12-24(25)26(30)31/h4-8,11-14,16,18,22,28H,2-3,9-10,15H2,1H3,(H,30,31)/t18-/m0/s1.

What are the key properties of 3-[[(1R)-5-(4-cyclopropyloxy-N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid?

3-[[(1R)-5-(4-cyclopropyloxy-N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 429.52 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-5-(4-cyclopropyloxy-N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118606508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).