8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C33H41ClN8 — CID 155314464

About 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 155314464) has the molecular formula C33H41ClN8 and a molecular weight of 585.20 g/mol. Its IUPAC name is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• PubChem CID: 155314464
• Molecular Formula: C33H41ClN8
• Molecular Weight: 585.20 g/mol
• Exact Mass: 584.31
• IUPAC Name: 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• SMILES: CC(C)(C)CNc1c(C#N)cnc2c(N[C@@H](c3ccccc3)c3cn(C4CCN(C(C)(C)C)CC4)nn3)cc(Cl)cc12
• InChI: InChI=1S/C33H41ClN8/c1-32(2,3)21-37-29-23(18-35)19-36-31-26(29)16-24(34)17-27(31)38-30(22-10-8-7-9-11-22)28-20-42(40-39-28)25-12-14-41(15-13-25)33(4,5)6/h7-11,16-17,19-20,25,30,38H,12-15,21H2,1-6H3,(H,36,37)/t30-/m0/s1
• InChIKey: ZLUPYBRTSMGWQE-PMERELPUSA-N
• XLogP: 7.45
• TPSA: 94.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.20
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The IUPAC name of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 155314464) is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

What is the SMILES notation for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The canonical SMILES for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(N[C@@H](c3ccccc3)c3cn(C4CCN(C(C)(C)C)CC4)nn3)cc(Cl)cc12.

What is the InChIKey of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The InChIKey is ZLUPYBRTSMGWQE-PMERELPUSA-N. The full InChI is InChI=1S/C33H41ClN8/c1-32(2,3)21-37-29-23(18-35)19-36-31-26(29)16-24(34)17-27(31)38-30(22-10-8-7-9-11-22)28-20-42(40-39-28)25-12-14-41(15-13-25)33(4,5)6/h7-11,16-17,19-20,25,30,38H,12-15,21H2,1-6H3,(H,36,37)/t30-/m0/s1.

What are the key properties of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 585.20 g/mol, XLogP of 7.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 155314464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).