6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C32H31ClN8 — CID 134196105

About 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134196105) has the molecular formula C32H31ClN8 and a molecular weight of 563.11 g/mol. Its IUPAC name is 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• PubChem CID: 134196105
• Molecular Formula: C32H31ClN8
• Molecular Weight: 563.11 g/mol
• Exact Mass: 562.24
• IUPAC Name: 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• SMILES: CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](c3cn(C45CC(C4)C5)nn3)c3cccc4ncccc34)cc12
• InChI: InChI=1S/C32H31ClN8/c1-31(2,3)18-37-28-20(15-34)16-36-29-24(28)10-21(11-25(29)33)38-30(23-6-4-8-26-22(23)7-5-9-35-26)27-17-41(40-39-27)32-12-19(13-32)14-32/h4-11,16-17,19,30,38H,12-14,18H2,1-3H3,(H,36,37)/t19?,30-,32?/m0/s1
• InChIKey: QWWLJWMMXBNUBZ-MJZASFIQSA-N
• XLogP: 7.07
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.11
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The IUPAC name of 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 134196105) is 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

What is the SMILES notation for 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The canonical SMILES for 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](c3cn(C45CC(C4)C5)nn3)c3cccc4ncccc34)cc12.

What is the InChIKey of 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The InChIKey is QWWLJWMMXBNUBZ-MJZASFIQSA-N. The full InChI is InChI=1S/C32H31ClN8/c1-31(2,3)18-37-28-20(15-34)16-36-29-24(28)10-21(11-25(29)33)38-30(23-6-4-8-26-22(23)7-5-9-35-26)27-17-41(40-39-27)32-12-19(13-32)14-32/h4-11,16-17,19,30,38H,12-14,18H2,1-3H3,(H,36,37)/t19?,30-,32?/m0/s1.

What are the key properties of 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 563.11 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134196105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).