6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile

C37H41Cl2N9 — CID 160755044

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile (PubChem CID 160755044) has the molecular formula C37H41Cl2N9 and a molecular weight of 682.70 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile
• PubChem CID: 160755044
• Molecular Formula: C37H41Cl2N9
• Molecular Weight: 682.70 g/mol
• Exact Mass: 681.29
• IUPAC Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile
• SMILES: Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccc5c4CNC5)cc23)cc1Cl
• InChI: InChI=1S/C37H41Cl2N9/c1-22-8-9-25(15-31(22)38)43-34-24(17-40)19-42-35-29(34)14-26(16-32(35)39)44-36(28-7-5-6-23-18-41-20-30(23)28)33-21-48(46-45-33)27-10-12-47(13-11-27)37(2,3)4/h5-9,14-16,19,21,27,36,41,44-46H,10-13,18,20H2,1-4H3,(H,42,43)/t36-/m0/s1
• InChIKey: MVZKVTXVLSPEOW-BHVANESWSA-N
• XLogP: 7.65
• TPSA: 103.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.70
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile?

The IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile (CID 160755044) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile.

What is the SMILES notation for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile?

The canonical SMILES for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile is Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccc5c4CNC5)cc23)cc1Cl.

What is the InChIKey of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile?

The InChIKey is MVZKVTXVLSPEOW-BHVANESWSA-N. The full InChI is InChI=1S/C37H41Cl2N9/c1-22-8-9-25(15-31(22)38)43-34-24(17-40)19-42-35-29(34)14-26(16-32(35)39)44-36(28-7-5-6-23-18-41-20-30(23)28)33-21-48(46-45-33)27-10-12-47(13-11-27)37(2,3)4/h5-9,14-16,19,21,27,36,41,44-46H,10-13,18,20H2,1-4H3,(H,42,43)/t36-/m0/s1.

What are the key properties of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile?

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile has a molecular weight of 682.70 g/mol, XLogP of 7.65, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 160755044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).