5-[(1R,2R)-2-[ethyl-[(3-methoxycyclobutyl)methyl]amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C27H37N3O4 — CID 160778539

About 5-[(1R,2R)-2-[ethyl-[(3-methoxycyclobutyl)methyl]amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[(1R,2R)-2-[ethyl-[(3-methoxycyclobutyl)methyl]amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 160778539) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is 5-[(1R,2R)-2-[ethyl-[(3-methoxycyclobutyl)methyl]amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[(1R,2R)-2-[ethyl-[(3-methoxycyclobutyl)methyl]amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 160778539
• Molecular Formula: C27H37N3O4
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.28
• IUPAC Name: 5-[(1R,2R)-2-[ethyl-[(3-methoxycyclobutyl)methyl]amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3cc(O[C@@H]4CCC[C@H]4N(CC)CC4CC(OC)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H37N3O4/c1-4-29(15-18-12-21(13-18)33-3)23-6-5-7-25(23)34-20-9-10-22-19(14-20)16-30(27(22)32)24-11-8-17(2)28-26(24)31/h9-10,14,18,21,23-25H,2,4-8,11-13,15-16H2,1,3H3,(H,28,31)/t18?,21?,23-,24?,25-/m1/s1
• InChIKey: SAGRTKAOEACDLD-DYSSHZOTSA-N
• XLogP: 3.48
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-2-[ethyl-[(3-methoxycyclobutyl)methyl]amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 5-[(1R,2R)-2-[ethyl-[(3-methoxycyclobutyl)methyl]amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 160778539) is 5-[(1R,2R)-2-[ethyl-[(3-methoxycyclobutyl)methyl]amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 5-[(1R,2R)-2-[ethyl-[(3-methoxycyclobutyl)methyl]amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 5-[(1R,2R)-2-[ethyl-[(3-methoxycyclobutyl)methyl]amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(O[C@@H]4CCC[C@H]4N(CC)CC4CC(OC)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 5-[(1R,2R)-2-[ethyl-[(3-methoxycyclobutyl)methyl]amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The InChIKey is SAGRTKAOEACDLD-DYSSHZOTSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-4-29(15-18-12-21(13-18)33-3)23-6-5-7-25(23)34-20-9-10-22-19(14-20)16-30(27(22)32)24-11-8-17(2)28-26(24)31/h9-10,14,18,21,23-25H,2,4-8,11-13,15-16H2,1,3H3,(H,28,31)/t18?,21?,23-,24?,25-/m1/s1.

What are the key properties of 5-[(1R,2R)-2-[ethyl-[(3-methoxycyclobutyl)methyl]amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

5-[(1R,2R)-2-[ethyl-[(3-methoxycyclobutyl)methyl]amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 467.61 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,2R)-2-[ethyl-[(3-methoxycyclobutyl)methyl]amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 160778539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).