5'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-imidazo[1,2-a]pyridin-6-ylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(4-methylphenyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-methylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(piperidin-1-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran]

C111H139N9O5 — CID 157113278

About 5'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-imidazo[1,2-a]pyridin-6-ylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(4-methylphenyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-methylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(piperidin-1-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran]

5'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-imidazo[1,2-a]pyridin-6-ylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(4-methylphenyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-methylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(piperidin-1-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran] (PubChem CID 157113278) has the molecular formula C111H139N9O5 and a molecular weight of 1679.39 g/mol. Its IUPAC name is 5'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-imidazo[1,2-a]pyridin-6-ylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(4-methylphenyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-methylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(piperidin-1-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran].

Molecular Properties

• Compound Name: 5'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-imidazo[1,2-a]pyridin-6-ylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(4-methylphenyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-methylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(piperidin-1-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran]
• PubChem CID: 157113278
• Molecular Formula: C111H139N9O5
• Molecular Weight: 1679.39 g/mol
• Exact Mass: 1678.09
• IUPAC Name: 5'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-imidazo[1,2-a]pyridin-6-ylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(4-methylphenyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-methylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(piperidin-1-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran]
• SMILES: Cc1ccc(-c2ccc3c(c2)CC2(CCCN4CCCC4C2)O3)cc1.Cc1ccc2c(c1)CC1(CCCN3CCCC3C1)O2.c1cc2c(cc1CN1CCCCC1)CC1(CCCN3CCCC3C1)O2.c1ccc2c(c1)CCN(Cc1ccc3c(c1)CC1(CCCN4CCCC4C1)O3)C2.c1cn2cc(-c3ccc4c(c3)CC3(CCCN5CCCC5C3)O4)ccc2n1
• InChI: InChI=1S/C26H32N2O.C23H25N3O.C23H27NO.C22H32N2O.C17H23NO/c1-2-6-22-19-27(14-10-21(22)5-1)18-20-8-9-25-23(15-20)16-26(29-25)11-4-13-28-12-3-7-24(28)17-26;1-3-20-15-23(8-2-11-25(20)10-1)14-19-13-17(4-6-21(19)27-23)18-5-7-22-24-9-12-26(22)16-18;1-17-5-7-18(8-6-17)19-9-10-22-20(14-19)15-23(25-22)11-3-13-24-12-2-4-21(24)16-23;1-2-10-23(11-3-1)17-18-7-8-21-19(14-18)15-22(25-21)9-5-13-24-12-4-6-20(24)16-22;1-13-5-6-16-14(10-13)11-17(19-16)7-3-9-18-8-2-4-15(18)12-17/h1-2,5-6,8-9,15,24H,3-4,7,10-14,16-19H2;4-7,9,12-13,16,20H,1-3,8,10-11,14-15H2;5-10,14,21H,2-4,11-13,15-16H2,1H3;7-8,14,20H,1-6,9-13,15-17H2;5-6,10,15H,2-4,7-9,11-12H2,1H3
• InChIKey: AHCDIPZXAYYZBY-UHFFFAOYSA-N
• XLogP: 21.19
• TPSA: 86.13 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1679.39
LogP ≤ 5	21.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-imidazo[1,2-a]pyridin-6-ylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(4-methylphenyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-methylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(piperidin-1-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran]?

The IUPAC name of 5'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-imidazo[1,2-a]pyridin-6-ylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(4-methylphenyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-methylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(piperidin-1-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran] (CID 157113278) is 5'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-imidazo[1,2-a]pyridin-6-ylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(4-methylphenyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-methylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(piperidin-1-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran].

What is the SMILES notation for 5'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-imidazo[1,2-a]pyridin-6-ylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(4-methylphenyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-methylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(piperidin-1-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran]?

The canonical SMILES for 5'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-imidazo[1,2-a]pyridin-6-ylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(4-methylphenyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-methylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(piperidin-1-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran] is Cc1ccc(-c2ccc3c(c2)CC2(CCCN4CCCC4C2)O3)cc1.Cc1ccc2c(c1)CC1(CCCN3CCCC3C1)O2.c1cc2c(cc1CN1CCCCC1)CC1(CCCN3CCCC3C1)O2.c1ccc2c(c1)CCN(Cc1ccc3c(c1)CC1(CCCN4CCCC4C1)O3)C2.c1cn2cc(-c3ccc4c(c3)CC3(CCCN5CCCC5C3)O4)ccc2n1.

What is the InChIKey of 5'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-imidazo[1,2-a]pyridin-6-ylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(4-methylphenyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-methylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(piperidin-1-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran]?

The InChIKey is AHCDIPZXAYYZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O.C23H25N3O.C23H27NO.C22H32N2O.C17H23NO/c1-2-6-22-19-27(14-10-21(22)5-1)18-20-8-9-25-23(15-20)16-26(29-25)11-4-13-28-12-3-7-24(28)17-26;1-3-20-15-23(8-2-11-25(20)10-1)14-19-13-17(4-6-21(19)27-23)18-5-7-22-24-9-12-26(22)16-18;1-17-5-7-18(8-6-17)19-9-10-22-20(14-19)15-23(25-22)11-3-13-24-12-2-4-21(24)16-23;1-2-10-23(11-3-1)17-18-7-8-21-19(14-18)15-22(25-21)9-5-13-24-12-4-6-20(24)16-22;1-13-5-6-16-14(10-13)11-17(19-16)7-3-9-18-8-2-4-15(18)12-17/h1-2,5-6,8-9,15,24H,3-4,7,10-14,16-19H2;4-7,9,12-13,16,20H,1-3,8,10-11,14-15H2;5-10,14,21H,2-4,11-13,15-16H2,1H3;7-8,14,20H,1-6,9-13,15-17H2;5-6,10,15H,2-4,7-9,11-12H2,1H3.

What are the key properties of 5'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-imidazo[1,2-a]pyridin-6-ylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(4-methylphenyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-methylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(piperidin-1-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran]?

5'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-imidazo[1,2-a]pyridin-6-ylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(4-methylphenyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-methylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(piperidin-1-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran] has a molecular weight of 1679.39 g/mol, XLogP of 21.19, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-imidazo[1,2-a]pyridin-6-ylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(4-methylphenyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-methylspiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran];5'-(piperidin-1-ylmethyl)spiro[1,2,3,5,6,7,9,9a-octahydropyrrolo[1,2-a]azepine-8,2'-3H-1-benzofuran] is sourced from PubChem (CID 157113278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).