3-[(S)-(1-cyclopropyltriazol-4-yl)-[[3,6-dicyano-4-(2,2-dimethylpropylamino)quinolin-8-yl]amino]methyl]benzamide

C29H29N9O — CID 155314737

IUPAC3-[(S)-(1-cyclopropyltriazol-4-yl)-[[3,6-dicyano-4-(2,2-dimethylpropylamino)quinolin-8-yl]amino]methyl]benzamide
SMILESCC(C)(C)CNc1c(C#N)cnc2c(N[C@@H](c3cccc(C(N)=O)c3)c3cn(C4CC4)nn3)cc(C#N)cc12
InChIInChI=1S/C29H29N9O/c1-29(2,3)16-34-25-20(13-31)14-33-27-22(25)9-17(12-30)10-23(27)35-26(18-5-4-6-19(11-18)28(32)39)24-15-38(37-36-24)21-7-8-21/h4-6,9-11,14-15,21,26,35H,7-8,16H2,1-3H3,(H2,32,39)(H,33,34)/t26-/m0/s1
InChIKeyJGCGPHADYSZTKL-SANMLTNESA-N
MW519.61 g/mol
LogP4.66
Rot. Bonds8

About 3-[(S)-(1-cyclopropyltriazol-4-yl)-[[3,6-dicyano-4-(2,2-dimethylpropylamino)quinolin-8-yl]amino]methyl]benzamide

3-[(S)-(1-cyclopropyltriazol-4-yl)-[[3,6-dicyano-4-(2,2-dimethylpropylamino)quinolin-8-yl]amino]methyl]benzamide (PubChem CID 155314737) has the molecular formula C29H29N9O and a molecular weight of 519.61 g/mol. Its IUPAC name is 3-[(S)-(1-cyclopropyltriazol-4-yl)-[[3,6-dicyano-4-(2,2-dimethylpropylamino)quinolin-8-yl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[(S)-(1-cyclopropyltriazol-4-yl)-[[3,6-dicyano-4-(2,2-dimethylpropylamino)quinolin-8-yl]amino]methyl]benzamide
PubChem CID155314737
Molecular FormulaC29H29N9O
Molecular Weight519.61 g/mol
Exact Mass519.25
IUPAC Name3-[(S)-(1-cyclopropyltriazol-4-yl)-[[3,6-dicyano-4-(2,2-dimethylpropylamino)quinolin-8-yl]amino]methyl]benzamide
SMILESCC(C)(C)CNc1c(C#N)cnc2c(N[C@@H](c3cccc(C(N)=O)c3)c3cn(C4CC4)nn3)cc(C#N)cc12
InChIInChI=1S/C29H29N9O/c1-29(2,3)16-34-25-20(13-31)14-33-27-22(25)9-17(12-30)10-23(27)35-26(18-5-4-6-19(11-18)28(32)39)24-15-38(37-36-24)21-7-8-21/h4-6,9-11,14-15,21,26,35H,7-8,16H2,1-3H3,(H2,32,39)(H,33,34)/t26-/m0/s1
InChIKeyJGCGPHADYSZTKL-SANMLTNESA-N
XLogP4.66
TPSA158.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclopropyltriazol-4-yl)-[[3,6-dicyano-4-(2,2-dimethylpropylamino)quinolin-8-yl]amino]methyl]benzamide?
The IUPAC name of 3-[(S)-(1-cyclopropyltriazol-4-yl)-[[3,6-dicyano-4-(2,2-dimethylpropylamino)quinolin-8-yl]amino]methyl]benzamide (CID 155314737) is 3-[(S)-(1-cyclopropyltriazol-4-yl)-[[3,6-dicyano-4-(2,2-dimethylpropylamino)quinolin-8-yl]amino]methyl]benzamide.
What is the SMILES notation for 3-[(S)-(1-cyclopropyltriazol-4-yl)-[[3,6-dicyano-4-(2,2-dimethylpropylamino)quinolin-8-yl]amino]methyl]benzamide?
The canonical SMILES for 3-[(S)-(1-cyclopropyltriazol-4-yl)-[[3,6-dicyano-4-(2,2-dimethylpropylamino)quinolin-8-yl]amino]methyl]benzamide is CC(C)(C)CNc1c(C#N)cnc2c(N[C@@H](c3cccc(C(N)=O)c3)c3cn(C4CC4)nn3)cc(C#N)cc12.
What is the InChIKey of 3-[(S)-(1-cyclopropyltriazol-4-yl)-[[3,6-dicyano-4-(2,2-dimethylpropylamino)quinolin-8-yl]amino]methyl]benzamide?
The InChIKey is JGCGPHADYSZTKL-SANMLTNESA-N. The full InChI is InChI=1S/C29H29N9O/c1-29(2,3)16-34-25-20(13-31)14-33-27-22(25)9-17(12-30)10-23(27)35-26(18-5-4-6-19(11-18)28(32)39)24-15-38(37-36-24)21-7-8-21/h4-6,9-11,14-15,21,26,35H,7-8,16H2,1-3H3,(H2,32,39)(H,33,34)/t26-/m0/s1.
What are the key properties of 3-[(S)-(1-cyclopropyltriazol-4-yl)-[[3,6-dicyano-4-(2,2-dimethylpropylamino)quinolin-8-yl]amino]methyl]benzamide?
3-[(S)-(1-cyclopropyltriazol-4-yl)-[[3,6-dicyano-4-(2,2-dimethylpropylamino)quinolin-8-yl]amino]methyl]benzamide has a molecular weight of 519.61 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-cyclopropyltriazol-4-yl)-[[3,6-dicyano-4-(2,2-dimethylpropylamino)quinolin-8-yl]amino]methyl]benzamide is sourced from PubChem (CID 155314737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).