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

C36H36ClN9OS — CID 129179168

IUPAC8-chloro-4-[(3-cyano-1-phenylpropyl)amino]-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile
SMILESN#CCCC(Nc1c(C#N)cnc2c(Cl)cc(N[C@@H](C3=CN(C4CC4)NN3)c3csc4c3CCN(C3COC3)C4)cc12)c1ccccc1
InChIInChI=1S/C36H36ClN9OS/c37-30-14-24(13-28-34(23(15-39)16-40-35(28)30)42-31(7-4-11-38)22-5-2-1-3-6-22)41-36(32-17-46(44-43-32)25-8-9-25)29-21-48-33-18-45(12-10-27(29)33)26-19-47-20-26/h1-3,5-6,13-14,16-17,21,25-26,31,36,41,43-44H,4,7-10,12,18-20H2,(H,40,42)/t31?,36-/m1/s1
InChIKeyWBHMAYUZLXMJNE-LCFKAPMVSA-N
MW678.27 g/mol
LogP6.52
Rot. Bonds11

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

8-chloro-4-[(3-cyano-1-phenylpropyl)amino]-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 129179168) has the molecular formula C36H36ClN9OS and a molecular weight of 678.27 g/mol. Its IUPAC name is 8-chloro-4-[(3-cyano-1-phenylpropyl)amino]-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-[(3-cyano-1-phenylpropyl)amino]-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile
PubChem CID129179168
Molecular FormulaC36H36ClN9OS
Molecular Weight678.27 g/mol
Exact Mass677.25
IUPAC Name8-chloro-4-[(3-cyano-1-phenylpropyl)amino]-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile
SMILESN#CCCC(Nc1c(C#N)cnc2c(Cl)cc(N[C@@H](C3=CN(C4CC4)NN3)c3csc4c3CCN(C3COC3)C4)cc12)c1ccccc1
InChIInChI=1S/C36H36ClN9OS/c37-30-14-24(13-28-34(23(15-39)16-40-35(28)30)42-31(7-4-11-38)22-5-2-1-3-6-22)41-36(32-17-46(44-43-32)25-8-9-25)29-21-48-33-18-45(12-10-27(29)33)26-19-47-20-26/h1-3,5-6,13-14,16-17,21,25-26,31,36,41,43-44H,4,7-10,12,18-20H2,(H,40,42)/t31?,36-/m1/s1
InChIKeyWBHMAYUZLXMJNE-LCFKAPMVSA-N
XLogP6.52
TPSA124.30 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.27
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[(3-cyano-1-phenylpropyl)amino]-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-[(3-cyano-1-phenylpropyl)amino]-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile (CID 129179168) is 8-chloro-4-[(3-cyano-1-phenylpropyl)amino]-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-[(3-cyano-1-phenylpropyl)amino]-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-[(3-cyano-1-phenylpropyl)amino]-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile is N#CCCC(Nc1c(C#N)cnc2c(Cl)cc(N[C@@H](C3=CN(C4CC4)NN3)c3csc4c3CCN(C3COC3)C4)cc12)c1ccccc1.
What is the InChIKey of 8-chloro-4-[(3-cyano-1-phenylpropyl)amino]-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile?
The InChIKey is WBHMAYUZLXMJNE-LCFKAPMVSA-N. The full InChI is InChI=1S/C36H36ClN9OS/c37-30-14-24(13-28-34(23(15-39)16-40-35(28)30)42-31(7-4-11-38)22-5-2-1-3-6-22)41-36(32-17-46(44-43-32)25-8-9-25)29-21-48-33-18-45(12-10-27(29)33)26-19-47-20-26/h1-3,5-6,13-14,16-17,21,25-26,31,36,41,43-44H,4,7-10,12,18-20H2,(H,40,42)/t31?,36-/m1/s1.
What are the key properties of 8-chloro-4-[(3-cyano-1-phenylpropyl)amino]-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile?
8-chloro-4-[(3-cyano-1-phenylpropyl)amino]-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 678.27 g/mol, XLogP of 6.52, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[(3-cyano-1-phenylpropyl)amino]-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 129179168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).