1-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]-3-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)urea

C29H35N5O — CID 68631139

About 1-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]-3-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)urea

1-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]-3-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)urea (PubChem CID 68631139) has the molecular formula C29H35N5O and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]-3-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)urea.

Molecular Properties

• Compound Name: 1-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]-3-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)urea
• PubChem CID: 68631139
• Molecular Formula: C29H35N5O
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.28
• IUPAC Name: 1-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]-3-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)urea
• SMILES: CC(C)N1C2CCC1CC(NC(=O)Nc1ccc3nc(N[C@@H]4CCc5ccccc54)ccc3c1)C2
• InChI: InChI=1S/C29H35N5O/c1-18(2)34-23-10-11-24(34)17-22(16-23)31-29(35)30-21-9-13-26-20(15-21)8-14-28(32-26)33-27-12-7-19-5-3-4-6-25(19)27/h3-6,8-9,13-15,18,22-24,27H,7,10-12,16-17H2,1-2H3,(H,32,33)(H2,30,31,35)/t22?,23?,24?,27-/m1/s1
• InChIKey: DCOWMFSUAWBDQN-REXMHCTCSA-N
• XLogP: 5.86
• TPSA: 69.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]-3-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)urea?

The IUPAC name of 1-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]-3-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)urea (CID 68631139) is 1-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]-3-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)urea.

What is the SMILES notation for 1-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]-3-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)urea?

The canonical SMILES for 1-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]-3-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)urea is CC(C)N1C2CCC1CC(NC(=O)Nc1ccc3nc(N[C@@H]4CCc5ccccc54)ccc3c1)C2.

What is the InChIKey of 1-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]-3-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)urea?

The InChIKey is DCOWMFSUAWBDQN-REXMHCTCSA-N. The full InChI is InChI=1S/C29H35N5O/c1-18(2)34-23-10-11-24(34)17-22(16-23)31-29(35)30-21-9-13-26-20(15-21)8-14-28(32-26)33-27-12-7-19-5-3-4-6-25(19)27/h3-6,8-9,13-15,18,22-24,27H,7,10-12,16-17H2,1-2H3,(H,32,33)(H2,30,31,35)/t22?,23?,24?,27-/m1/s1.

What are the key properties of 1-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]-3-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)urea?

1-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]-3-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)urea has a molecular weight of 469.63 g/mol, XLogP of 5.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]-3-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)urea is sourced from PubChem (CID 68631139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).