8-acetyl-6-[[(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C29H32ClN7O — CID 140819736

About 8-acetyl-6-[[(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-acetyl-6-[[(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 140819736) has the molecular formula C29H32ClN7O and a molecular weight of 531.08 g/mol. Its IUPAC name is 8-acetyl-6-[[(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-acetyl-6-[[(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• PubChem CID: 140819736
• Molecular Formula: C29H32ClN7O
• Molecular Weight: 531.08 g/mol
• Exact Mass: 530.24
• IUPAC Name: 8-acetyl-6-[[(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• SMILES: [2H]C(Nc1cc(C(C)=O)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(C1=CN(C2CC2)NN1)c1ccccc1Cl
• InChI: InChI=1S/C29H32ClN7O/c1-17(38)22-11-19(12-23-26(33-16-29(2,3)4)18(13-31)14-32-27(22)23)34-28(21-7-5-6-8-24(21)30)25-15-37(36-35-25)20-9-10-20/h5-8,11-12,14-15,20,28,34-36H,9-10,16H2,1-4H3,(H,32,33)/i28D
• InChIKey: PNUVSWWFTYOLNL-GURDRIGVSA-N
• XLogP: 5.90
• TPSA: 105.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.08
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-6-[[(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The IUPAC name of 8-acetyl-6-[[(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 140819736) is 8-acetyl-6-[[(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

What is the SMILES notation for 8-acetyl-6-[[(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The canonical SMILES for 8-acetyl-6-[[(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is [2H]C(Nc1cc(C(C)=O)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(C1=CN(C2CC2)NN1)c1ccccc1Cl.

What is the InChIKey of 8-acetyl-6-[[(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The InChIKey is PNUVSWWFTYOLNL-GURDRIGVSA-N. The full InChI is InChI=1S/C29H32ClN7O/c1-17(38)22-11-19(12-23-26(33-16-29(2,3)4)18(13-31)14-32-27(22)23)34-28(21-7-5-6-8-24(21)30)25-15-37(36-35-25)20-9-10-20/h5-8,11-12,14-15,20,28,34-36H,9-10,16H2,1-4H3,(H,32,33)/i28D.

What are the key properties of 8-acetyl-6-[[(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

8-acetyl-6-[[(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 531.08 g/mol, XLogP of 5.90, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-acetyl-6-[[(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 140819736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).