3-tert-butyl-5-[[(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]carbamoylamino]-N-(2-hydroxyethyl)benzamide

C36H45N7O4 — CID 129277153

About 3-tert-butyl-5-[[(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]carbamoylamino]-N-(2-hydroxyethyl)benzamide

3-tert-butyl-5-[[(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]carbamoylamino]-N-(2-hydroxyethyl)benzamide (PubChem CID 129277153) has the molecular formula C36H45N7O4 and a molecular weight of 639.80 g/mol. Its IUPAC name is 3-tert-butyl-5-[[(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]carbamoylamino]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

• Compound Name: 3-tert-butyl-5-[[(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]carbamoylamino]-N-(2-hydroxyethyl)benzamide
• PubChem CID: 129277153
• Molecular Formula: C36H45N7O4
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.35
• IUPAC Name: 3-tert-butyl-5-[[(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]carbamoylamino]-N-(2-hydroxyethyl)benzamide
• SMILES: CN1CCCC1(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(=O)NCCO)cc(C(C)(C)C)c4)c4ccccc43)cn12
• InChI: InChI=1S/C36H45N7O4/c1-35(2,3)24-19-23(32(45)37-16-18-44)20-25(21-24)38-34(46)39-29-12-13-30(28-10-7-6-9-27(28)29)47-26-11-14-31-40-41-33(43(31)22-26)36(4)15-8-17-42(36)5/h6-7,9-11,14,19-22,29-30,44H,8,12-13,15-18H2,1-5H3,(H,37,45)(H2,38,39,46)/t29-,30+,36?/m0/s1
• InChIKey: SJKCJIMMEDNSHD-BIHKVZLISA-N
• XLogP: 5.47
• TPSA: 133.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.80
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[[(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]carbamoylamino]-N-(2-hydroxyethyl)benzamide?

The IUPAC name of 3-tert-butyl-5-[[(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]carbamoylamino]-N-(2-hydroxyethyl)benzamide (CID 129277153) is 3-tert-butyl-5-[[(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]carbamoylamino]-N-(2-hydroxyethyl)benzamide.

What is the SMILES notation for 3-tert-butyl-5-[[(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]carbamoylamino]-N-(2-hydroxyethyl)benzamide?

The canonical SMILES for 3-tert-butyl-5-[[(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]carbamoylamino]-N-(2-hydroxyethyl)benzamide is CN1CCCC1(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(=O)NCCO)cc(C(C)(C)C)c4)c4ccccc43)cn12.

What is the InChIKey of 3-tert-butyl-5-[[(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]carbamoylamino]-N-(2-hydroxyethyl)benzamide?

The InChIKey is SJKCJIMMEDNSHD-BIHKVZLISA-N. The full InChI is InChI=1S/C36H45N7O4/c1-35(2,3)24-19-23(32(45)37-16-18-44)20-25(21-24)38-34(46)39-29-12-13-30(28-10-7-6-9-27(28)29)47-26-11-14-31-40-41-33(43(31)22-26)36(4)15-8-17-42(36)5/h6-7,9-11,14,19-22,29-30,44H,8,12-13,15-18H2,1-5H3,(H,37,45)(H2,38,39,46)/t29-,30+,36?/m0/s1.

What are the key properties of 3-tert-butyl-5-[[(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]carbamoylamino]-N-(2-hydroxyethyl)benzamide?

3-tert-butyl-5-[[(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]carbamoylamino]-N-(2-hydroxyethyl)benzamide has a molecular weight of 639.80 g/mol, XLogP of 5.47, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-5-[[(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]carbamoylamino]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 129277153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).