3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]-1-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-methylurea

C29H37N5O2 — CID 74954519

About 3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]-1-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-methylurea

3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]-1-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-methylurea (PubChem CID 74954519) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]-1-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-methylurea.

Molecular Properties

• Compound Name: 3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]-1-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-methylurea
• PubChem CID: 74954519
• Molecular Formula: C29H37N5O2
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.29
• IUPAC Name: 3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]-1-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-methylurea
• SMILES: CN(C(=O)Nc1ccc2nc(NC3CCc4ccccc43)ccc2c1)C1CCN(CC(C)(C)O)CC1
• InChI: InChI=1S/C29H37N5O2/c1-29(2,36)19-34-16-14-23(15-17-34)33(3)28(35)30-22-10-12-25-21(18-22)9-13-27(31-25)32-26-11-8-20-6-4-5-7-24(20)26/h4-7,9-10,12-13,18,23,26,36H,8,11,14-17,19H2,1-3H3,(H,30,35)(H,31,32)
• InChIKey: GRGTUPVYNXIION-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 80.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]-1-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-methylurea?

The IUPAC name of 3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]-1-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-methylurea (CID 74954519) is 3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]-1-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-methylurea.

What is the SMILES notation for 3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]-1-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-methylurea?

The canonical SMILES for 3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]-1-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-methylurea is CN(C(=O)Nc1ccc2nc(NC3CCc4ccccc43)ccc2c1)C1CCN(CC(C)(C)O)CC1.

What is the InChIKey of 3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]-1-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-methylurea?

The InChIKey is GRGTUPVYNXIION-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-29(2,36)19-34-16-14-23(15-17-34)33(3)28(35)30-22-10-12-25-21(18-22)9-13-27(31-25)32-26-11-8-20-6-4-5-7-24(20)26/h4-7,9-10,12-13,18,23,26,36H,8,11,14-17,19H2,1-3H3,(H,30,35)(H,31,32).

What are the key properties of 3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]-1-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-methylurea?

3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]-1-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-methylurea has a molecular weight of 487.65 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]-1-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-methylurea is sourced from PubChem (CID 74954519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).