8-chloro-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile

C31H30Cl2N8 — CID 134212056

About 8-chloro-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile

8-chloro-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (PubChem CID 134212056) has the molecular formula C31H30Cl2N8 and a molecular weight of 585.54 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134212056
• Molecular Formula: C31H30Cl2N8
• Molecular Weight: 585.54 g/mol
• Exact Mass: 584.20
• IUPAC Name: 8-chloro-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
• SMILES: CC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3ccc(Cl)nc3C)cc12)c1ccccc1
• InChI: InChI=1S/C31H30Cl2N8/c1-3-26(19-7-5-4-6-8-19)38-29-20(15-34)16-35-30-24(29)13-21(14-25(30)32)37-31(23-11-12-28(33)36-18(23)2)27-17-41(40-39-27)22-9-10-22/h4-8,11-14,16-17,22,26,31,37,39-40H,3,9-10H2,1-2H3,(H,35,38)/t26-,31+/m1/s1
• InChIKey: QPJVPGLOPJELBU-NEEKEDPPSA-N
• XLogP: 7.16
• TPSA: 100.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.54
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 8-chloro-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (CID 134212056) is 8-chloro-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is CC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3ccc(Cl)nc3C)cc12)c1ccccc1.

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

The InChIKey is QPJVPGLOPJELBU-NEEKEDPPSA-N. The full InChI is InChI=1S/C31H30Cl2N8/c1-3-26(19-7-5-4-6-8-19)38-29-20(15-34)16-35-30-24(29)13-21(14-25(30)32)37-31(23-11-12-28(33)36-18(23)2)27-17-41(40-39-27)22-9-10-22/h4-8,11-14,16-17,22,26,31,37,39-40H,3,9-10H2,1-2H3,(H,35,38)/t26-,31+/m1/s1.

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

8-chloro-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile has a molecular weight of 585.54 g/mol, XLogP of 7.16, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).