8-chloro-6-[[(3-cyanophenyl)-deuterio-(3-prop-2-enyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile

C32H29ClN8 — CID 140819291

About 8-chloro-6-[[(3-cyanophenyl)-deuterio-(3-prop-2-enyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile

8-chloro-6-[[(3-cyanophenyl)-deuterio-(3-prop-2-enyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (PubChem CID 140819291) has the molecular formula C32H29ClN8 and a molecular weight of 562.10 g/mol. Its IUPAC name is 8-chloro-6-[[(3-cyanophenyl)-deuterio-(3-prop-2-enyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(3-cyanophenyl)-deuterio-(3-prop-2-enyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
• PubChem CID: 140819291
• Molecular Formula: C32H29ClN8
• Molecular Weight: 562.10 g/mol
• Exact Mass: 561.23
• IUPAC Name: 8-chloro-6-[[(3-cyanophenyl)-deuterio-(3-prop-2-enyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
• SMILES: [2H]C(Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CC)c3ccccc3)c2c1)(C1=CN(CC=C)NN1)c1cccc(C#N)c1
• InChI: InChI=1S/C32H29ClN8/c1-3-13-41-20-29(39-40-41)31(23-12-8-9-21(14-23)17-34)37-25-15-26-30(24(18-35)19-36-32(26)27(33)16-25)38-28(4-2)22-10-6-5-7-11-22/h3,5-12,14-16,19-20,28,31,37,39-40H,1,4,13H2,2H3,(H,36,38)/t28-,31?/m1/s1/i31D
• InChIKey: MMIFGOJSGOXNRV-PKJGAICLSA-N
• XLogP: 6.70
• TPSA: 111.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.10
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(3-cyanophenyl)-deuterio-(3-prop-2-enyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(3-cyanophenyl)-deuterio-(3-prop-2-enyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (CID 140819291) is 8-chloro-6-[[(3-cyanophenyl)-deuterio-(3-prop-2-enyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(3-cyanophenyl)-deuterio-(3-prop-2-enyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(3-cyanophenyl)-deuterio-(3-prop-2-enyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is [2H]C(Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CC)c3ccccc3)c2c1)(C1=CN(CC=C)NN1)c1cccc(C#N)c1.

What is the InChIKey of 8-chloro-6-[[(3-cyanophenyl)-deuterio-(3-prop-2-enyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?

The InChIKey is MMIFGOJSGOXNRV-PKJGAICLSA-N. The full InChI is InChI=1S/C32H29ClN8/c1-3-13-41-20-29(39-40-41)31(23-12-8-9-21(14-23)17-34)37-25-15-26-30(24(18-35)19-36-32(26)27(33)16-25)38-28(4-2)22-10-6-5-7-11-22/h3,5-12,14-16,19-20,28,31,37,39-40H,1,4,13H2,2H3,(H,36,38)/t28-,31?/m1/s1/i31D.

What are the key properties of 8-chloro-6-[[(3-cyanophenyl)-deuterio-(3-prop-2-enyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?

8-chloro-6-[[(3-cyanophenyl)-deuterio-(3-prop-2-enyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile has a molecular weight of 562.10 g/mol, XLogP of 6.70, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(3-cyanophenyl)-deuterio-(3-prop-2-enyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 140819291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).