6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile

C40H48ClN9OS — CID 134212103

IUPAC6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile
SMILESC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C(C)(C)C)CC4)NN3)c3csc4c3CCN(C3COC3)C4)cc12)c1ccccc1
InChIInChI=1S/C40H48ClN9OS/c1-25(26-8-6-5-7-9-26)44-37-27(18-42)19-43-38-32(37)16-28(17-34(38)41)45-39(33-24-52-36-21-48(13-12-31(33)36)30-22-51-23-30)35-20-50(47-46-35)29-10-14-49(15-11-29)40(2,3)4/h5-9,16-17,19-20,24-25,29-30,39,45-47H,10-15,21-23H2,1-4H3,(H,43,44)/t25-,39+/m1/s1
InChIKeyZLBPNKWIBZHGIV-NWWWKGIRSA-N
MW738.41 g/mol
LogP7.33
Rot. Bonds9

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile (PubChem CID 134212103) has the molecular formula C40H48ClN9OS and a molecular weight of 738.41 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile
PubChem CID134212103
Molecular FormulaC40H48ClN9OS
Molecular Weight738.41 g/mol
Exact Mass737.34
IUPAC Name6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile
SMILESC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C(C)(C)C)CC4)NN3)c3csc4c3CCN(C3COC3)C4)cc12)c1ccccc1
InChIInChI=1S/C40H48ClN9OS/c1-25(26-8-6-5-7-9-26)44-37-27(18-42)19-43-38-32(37)16-28(17-34(38)41)45-39(33-24-52-36-21-48(13-12-31(33)36)30-22-51-23-30)35-20-50(47-46-35)29-10-14-49(15-11-29)40(2,3)4/h5-9,16-17,19-20,24-25,29-30,39,45-47H,10-15,21-23H2,1-4H3,(H,43,44)/t25-,39+/m1/s1
InChIKeyZLBPNKWIBZHGIV-NWWWKGIRSA-N
XLogP7.33
TPSA103.75 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.41
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile (CID 134212103) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile is C[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C(C)(C)C)CC4)NN3)c3csc4c3CCN(C3COC3)C4)cc12)c1ccccc1.
What is the InChIKey of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile?
The InChIKey is ZLBPNKWIBZHGIV-NWWWKGIRSA-N. The full InChI is InChI=1S/C40H48ClN9OS/c1-25(26-8-6-5-7-9-26)44-37-27(18-42)19-43-38-32(37)16-28(17-34(38)41)45-39(33-24-52-36-21-48(13-12-31(33)36)30-22-51-23-30)35-20-50(47-46-35)29-10-14-49(15-11-29)40(2,3)4/h5-9,16-17,19-20,24-25,29-30,39,45-47H,10-15,21-23H2,1-4H3,(H,43,44)/t25-,39+/m1/s1.
What are the key properties of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile?
6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile has a molecular weight of 738.41 g/mol, XLogP of 7.33, 9 rotatable bonds, 4 hydrogen bond donors, and 11 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]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).