5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-1-cyclopropylpyrimidine-2,4-dione

C25H29ClN6O3 — CID 176790750

About 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-1-cyclopropylpyrimidine-2,4-dione

5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-1-cyclopropylpyrimidine-2,4-dione (PubChem CID 176790750) has the molecular formula C25H29ClN6O3 and a molecular weight of 497.00 g/mol. Its IUPAC name is 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-1-cyclopropylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-1-cyclopropylpyrimidine-2,4-dione
• PubChem CID: 176790750
• Molecular Formula: C25H29ClN6O3
• Molecular Weight: 497.00 g/mol
• Exact Mass: 496.20
• IUPAC Name: 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-1-cyclopropylpyrimidine-2,4-dione
• SMILES: C[C@H]1C[C@@]2(CCN1Cc1cn(Cc3cn(C4CC4)c(=O)[nH]c3=O)nn1)OCCc1ccc(Cl)cc12
• InChI: InChI=1S/C25H29ClN6O3/c1-16-11-25(22-10-19(26)3-2-17(22)6-9-35-25)7-8-30(16)14-20-15-31(29-28-20)12-18-13-32(21-4-5-21)24(34)27-23(18)33/h2-3,10,13,15-16,21H,4-9,11-12,14H2,1H3,(H,27,33,34)/t16-,25+/m0/s1
• InChIKey: YJAITDLNELJLNU-IVCQMTBJSA-N
• XLogP: 2.62
• TPSA: 98.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.00
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-1-cyclopropylpyrimidine-2,4-dione?

The IUPAC name of 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-1-cyclopropylpyrimidine-2,4-dione (CID 176790750) is 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-1-cyclopropylpyrimidine-2,4-dione.

What is the SMILES notation for 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-1-cyclopropylpyrimidine-2,4-dione?

The canonical SMILES for 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-1-cyclopropylpyrimidine-2,4-dione is C[C@H]1C[C@@]2(CCN1Cc1cn(Cc3cn(C4CC4)c(=O)[nH]c3=O)nn1)OCCc1ccc(Cl)cc12.

What is the InChIKey of 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-1-cyclopropylpyrimidine-2,4-dione?

The InChIKey is YJAITDLNELJLNU-IVCQMTBJSA-N. The full InChI is InChI=1S/C25H29ClN6O3/c1-16-11-25(22-10-19(26)3-2-17(22)6-9-35-25)7-8-30(16)14-20-15-31(29-28-20)12-18-13-32(21-4-5-21)24(34)27-23(18)33/h2-3,10,13,15-16,21H,4-9,11-12,14H2,1H3,(H,27,33,34)/t16-,25+/m0/s1.

What are the key properties of 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-1-cyclopropylpyrimidine-2,4-dione?

5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-1-cyclopropylpyrimidine-2,4-dione has a molecular weight of 497.00 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-1-cyclopropylpyrimidine-2,4-dione is sourced from PubChem (CID 176790750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).