1-[3-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-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 129278177

About 1-[3-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-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-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-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 129278177) has the molecular formula C41H55N7O3 and a molecular weight of 693.94 g/mol. Its IUPAC name is 1-[3-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-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-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-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: 129278177
• Molecular Formula: C41H55N7O3
• Molecular Weight: 693.94 g/mol
• Exact Mass: 693.44
• IUPAC Name: 1-[3-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-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: CCCCc1cc(COCCN2CCCCC2)cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc([C@]5(C)CCCN5C)n4c3)c3ccccc32)c1
• InChI: InChI=1S/C41H55N7O3/c1-4-5-12-30-25-31(29-50-24-23-47-21-9-6-10-22-47)27-32(26-30)42-40(49)43-36-16-17-37(35-14-8-7-13-34(35)36)51-33-15-18-38-44-45-39(48(38)28-33)41(2)19-11-20-46(41)3/h7-8,13-15,18,25-28,36-37H,4-6,9-12,16-17,19-24,29H2,1-3H3,(H2,42,43,49)/t36-,37+,41-/m0/s1
• InChIKey: STTNFDAUQTZNAU-CLUJHZQSSA-N
• XLogP: 7.79
• TPSA: 96.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.94
LogP ≤ 5	7.79
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-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-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-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-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 129278177) is 1-[3-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-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-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-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-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-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 CCCCc1cc(COCCN2CCCCC2)cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc([C@]5(C)CCCN5C)n4c3)c3ccccc32)c1.

What is the InChIKey of 1-[3-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-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 STTNFDAUQTZNAU-CLUJHZQSSA-N. The full InChI is InChI=1S/C41H55N7O3/c1-4-5-12-30-25-31(29-50-24-23-47-21-9-6-10-22-47)27-32(26-30)42-40(49)43-36-16-17-37(35-14-8-7-13-34(35)36)51-33-15-18-38-44-45-39(48(38)28-33)41(2)19-11-20-46(41)3/h7-8,13-15,18,25-28,36-37H,4-6,9-12,16-17,19-24,29H2,1-3H3,(H2,42,43,49)/t36-,37+,41-/m0/s1.

What are the key properties of 1-[3-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-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-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-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 7.79, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-butyl-5-(2-piperidin-1-ylethoxymethyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-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 129278177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).