ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate

C33H40N6O4 — CID 139351411

IUPACethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)C)n4c3)c3ccccc32)cc(C(C)(C)C)n1
InChIInChI=1S/C33H40N6O4/c1-8-42-29(40)25-17-20(18-27(35-25)32(2,3)4)34-31(41)36-24-14-15-26(23-12-10-9-11-22(23)24)43-21-13-16-28-37-38-30(33(5,6)7)39(28)19-21/h9-13,16-19,24,26H,8,14-15H2,1-7H3,(H2,34,35,36,41)/t24-,26+/m0/s1
InChIKeyRYSVFXBORQYEAW-AZGAKELHSA-N
MW584.72 g/mol
LogP6.67
Rot. Bonds6

About ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate

ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate (PubChem CID 139351411) has the molecular formula C33H40N6O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate
PubChem CID139351411
Molecular FormulaC33H40N6O4
Molecular Weight584.72 g/mol
Exact Mass584.31
IUPAC Nameethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)C)n4c3)c3ccccc32)cc(C(C)(C)C)n1
InChIInChI=1S/C33H40N6O4/c1-8-42-29(40)25-17-20(18-27(35-25)32(2,3)4)34-31(41)36-24-14-15-26(23-12-10-9-11-22(23)24)43-21-13-16-28-37-38-30(33(5,6)7)39(28)19-21/h9-13,16-19,24,26H,8,14-15H2,1-7H3,(H2,34,35,36,41)/t24-,26+/m0/s1
InChIKeyRYSVFXBORQYEAW-AZGAKELHSA-N
XLogP6.67
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate (CID 139351411) is ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate is CCOC(=O)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)C)n4c3)c3ccccc32)cc(C(C)(C)C)n1.
What is the InChIKey of ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate?
The InChIKey is RYSVFXBORQYEAW-AZGAKELHSA-N. The full InChI is InChI=1S/C33H40N6O4/c1-8-42-29(40)25-17-20(18-27(35-25)32(2,3)4)34-31(41)36-24-14-15-26(23-12-10-9-11-22(23)24)43-21-13-16-28-37-38-30(33(5,6)7)39(28)19-21/h9-13,16-19,24,26H,8,14-15H2,1-7H3,(H2,34,35,36,41)/t24-,26+/m0/s1.
What are the key properties of ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate?
ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate has a molecular weight of 584.72 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate is sourced from PubChem (CID 139351411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).