8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C32H34Cl2N8O — CID 140819277

About 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 140819277) has the molecular formula C32H34Cl2N8O and a molecular weight of 618.59 g/mol. Its IUPAC name is 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• PubChem CID: 140819277
• Molecular Formula: C32H34Cl2N8O
• Molecular Weight: 618.59 g/mol
• Exact Mass: 617.23
• IUPAC Name: 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• SMILES: [2H][C@](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(c1cn(C2[C@H]3CN(C4COC4)C[C@@H]23)nn1)c1ccccc1Cl
• InChI: InChI=1S/C32H34Cl2N8O/c1-32(2,3)17-37-28-18(10-35)11-36-29-22(28)8-19(9-26(29)34)38-30(21-6-4-5-7-25(21)33)27-14-42(40-39-27)31-23-12-41(13-24(23)31)20-15-43-16-20/h4-9,11,14,20,23-24,30-31,38H,12-13,15-17H2,1-3H3,(H,36,37)/t23-,24+,30-,31?/m1/s1/i30D
• InChIKey: VXZBLDAITZXHRI-SLZWEOHASA-N
• XLogP: 6.17
• TPSA: 103.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.59
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 140819277) is 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is [2H][C@](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(c1cn(C2[C@H]3CN(C4COC4)C[C@@H]23)nn1)c1ccccc1Cl.

What is the InChIKey of 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The InChIKey is VXZBLDAITZXHRI-SLZWEOHASA-N. The full InChI is InChI=1S/C32H34Cl2N8O/c1-32(2,3)17-37-28-18(10-35)11-36-29-22(28)8-19(9-26(29)34)38-30(21-6-4-5-7-25(21)33)27-14-42(40-39-27)31-23-12-41(13-24(23)31)20-15-43-16-20/h4-9,11,14,20,23-24,30-31,38H,12-13,15-17H2,1-3H3,(H,36,37)/t23-,24+,30-,31?/m1/s1/i30D.

What are the key properties of 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 618.59 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 140819277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).