[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclobutylmethanone

C21H32N4O3 — CID 175643137

About [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclobutylmethanone

[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclobutylmethanone (PubChem CID 175643137) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclobutylmethanone.

Molecular Properties

• Compound Name: [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclobutylmethanone
• PubChem CID: 175643137
• Molecular Formula: C21H32N4O3
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.25
• IUPAC Name: [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclobutylmethanone
• SMILES: COCc1cn([C@@H]2C[C@@H]3CN(C(=O)C4CCC4)C[C@@H]3C[C@H]2OCC2CC2)nn1
• InChI: InChI=1S/C21H32N4O3/c1-27-13-18-11-25(23-22-18)19-7-16-9-24(21(26)15-3-2-4-15)10-17(16)8-20(19)28-12-14-5-6-14/h11,14-17,19-20H,2-10,12-13H2,1H3/t16-,17+,19-,20-/m1/s1
• InChIKey: QWRKSFCVUGWVEL-PIKOESSRSA-N
• XLogP: 2.43
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.51
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclobutylmethanone?

The IUPAC name of [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclobutylmethanone (CID 175643137) is [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclobutylmethanone.

What is the SMILES notation for [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclobutylmethanone?

The canonical SMILES for [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclobutylmethanone is COCc1cn([C@@H]2C[C@@H]3CN(C(=O)C4CCC4)C[C@@H]3C[C@H]2OCC2CC2)nn1.

What is the InChIKey of [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclobutylmethanone?

The InChIKey is QWRKSFCVUGWVEL-PIKOESSRSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-27-13-18-11-25(23-22-18)19-7-16-9-24(21(26)15-3-2-4-15)10-17(16)8-20(19)28-12-14-5-6-14/h11,14-17,19-20H,2-10,12-13H2,1H3/t16-,17+,19-,20-/m1/s1.

What are the key properties of [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclobutylmethanone?

[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclobutylmethanone has a molecular weight of 388.51 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclobutylmethanone is sourced from PubChem (CID 175643137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).