1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]urea

C26H28N4O — CID 74953841

About 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]urea

1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]urea (PubChem CID 74953841) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]urea.

Molecular Properties

• Compound Name: 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]urea
• PubChem CID: 74953841
• Molecular Formula: C26H28N4O
• Molecular Weight: 412.54 g/mol
• Exact Mass: 412.23
• IUPAC Name: 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]urea
• SMILES: O=C(Nc1ccc2nc(NC3CCc4ccccc43)ccc2c1)NC1CC2CCC1C2
• InChI: InChI=1S/C26H28N4O/c31-26(30-24-14-16-5-6-18(24)13-16)27-20-9-11-22-19(15-20)8-12-25(28-22)29-23-10-7-17-3-1-2-4-21(17)23/h1-4,8-9,11-12,15-16,18,23-24H,5-7,10,13-14H2,(H,28,29)(H2,27,30,31)
• InChIKey: UNXYRTBLIHUGTJ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 66.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.54
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]urea?

The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]urea (CID 74953841) is 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]urea.

What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]urea?

The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]urea is O=C(Nc1ccc2nc(NC3CCc4ccccc43)ccc2c1)NC1CC2CCC1C2.

What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]urea?

The InChIKey is UNXYRTBLIHUGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c31-26(30-24-14-16-5-6-18(24)13-16)27-20-9-11-22-19(15-20)8-12-25(28-22)29-23-10-7-17-3-1-2-4-21(17)23/h1-4,8-9,11-12,15-16,18,23-24H,5-7,10,13-14H2,(H,28,29)(H2,27,30,31).

What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]urea?

1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]urea has a molecular weight of 412.54 g/mol, XLogP of 5.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]urea is sourced from PubChem (CID 74953841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).