1-[3-tert-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C41H55N7O3 — CID 129277264

About 1-[3-tert-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[3-tert-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 129277264) has the molecular formula C41H55N7O3 and a molecular weight of 693.94 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 129277264
• Molecular Formula: C41H55N7O3
• Molecular Weight: 693.94 g/mol
• Exact Mass: 693.44
• IUPAC Name: 1-[3-tert-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: CN1CCCC1(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(COCCN5CCCCC5)cc(C(C)(C)C)c4)c4ccccc43)cn12
• InChI: InChI=1S/C41H55N7O3/c1-40(2,3)30-24-29(28-50-23-22-47-20-9-6-10-21-47)25-31(26-30)42-39(49)43-35-15-16-36(34-13-8-7-12-33(34)35)51-32-14-17-37-44-45-38(48(37)27-32)41(4)18-11-19-46(41)5/h7-8,12-14,17,24-27,35-36H,6,9-11,15-16,18-23,28H2,1-5H3,(H2,42,43,49)/t35-,36+,41?/m0/s1
• InChIKey: JECFTZQJEMVOOV-SRDJGTHBSA-N
• XLogP: 7.75
• TPSA: 96.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.94
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 129277264) is 1-[3-tert-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CN1CCCC1(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(COCCN5CCCCC5)cc(C(C)(C)C)c4)c4ccccc43)cn12.

What is the InChIKey of 1-[3-tert-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The InChIKey is JECFTZQJEMVOOV-SRDJGTHBSA-N. The full InChI is InChI=1S/C41H55N7O3/c1-40(2,3)30-24-29(28-50-23-22-47-20-9-6-10-21-47)25-31(26-30)42-39(49)43-35-15-16-36(34-13-8-7-12-33(34)35)51-32-14-17-37-44-45-38(48(37)27-32)41(4)18-11-19-46(41)5/h7-8,12-14,17,24-27,35-36H,6,9-11,15-16,18-23,28H2,1-5H3,(H2,42,43,49)/t35-,36+,41?/m0/s1.

What are the key properties of 1-[3-tert-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

1-[3-tert-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 693.94 g/mol, XLogP of 7.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 129277264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).