(3aR,7aR)-5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-[(4-methyl-1-oxo-2,3-dihydroinden-5-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-2-one;bis(5-[1-hydroxy-2-[2-(1-methylidene-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one);6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-methylidene-2H-furan-3-yl)-4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-3-one;methane;2-methyl-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile

C134H140N14O20 — CID 158355157

About (3aR,7aR)-5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-[(4-methyl-1-oxo-2,3-dihydroinden-5-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-2-one;bis(5-[1-hydroxy-2-[2-(1-methylidene-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one);6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-methylidene-2H-furan-3-yl)-4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-3-one;methane;2-methyl-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile

(3aR,7aR)-5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-[(4-methyl-1-oxo-2,3-dihydroinden-5-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-2-one;bis(5-[1-hydroxy-2-[2-(1-methylidene-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one);6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-methylidene-2H-furan-3-yl)-4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-3-one;methane;2-methyl-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile (PubChem CID 158355157) has the molecular formula C134H140N14O20 and a molecular weight of 2266.67 g/mol. Its IUPAC name is (3aR,7aR)-5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-[(4-methyl-1-oxo-2,3-dihydroinden-5-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-2-one;bis(5-[1-hydroxy-2-[2-(1-methylidene-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one);6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-methylidene-2H-furan-3-yl)-4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-3-one;methane;2-methyl-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: (3aR,7aR)-5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-[(4-methyl-1-oxo-2,3-dihydroinden-5-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-2-one;bis(5-[1-hydroxy-2-[2-(1-methylidene-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one);6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-methylidene-2H-furan-3-yl)-4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-3-one;methane;2-methyl-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile
• PubChem CID: 158355157
• Molecular Formula: C134H140N14O20
• Molecular Weight: 2266.67 g/mol
• Exact Mass: 2265.04
• IUPAC Name: (3aR,7aR)-5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-[(4-methyl-1-oxo-2,3-dihydroinden-5-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-2-one;bis(5-[1-hydroxy-2-[2-(1-methylidene-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one);6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-methylidene-2H-furan-3-yl)-4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-3-one;methane;2-methyl-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile
• SMILES: C.C.C=C1OCC(N2CC3=C(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)=C1C.C=C1OCc2cc(-c3ncc4c(n3)CCN(CC(O)c3ccc5c(c3C)COC5=O)C4)ccc21.C=C1OCc2cc(-c3ncc4c(n3)CCN(CC(O)c3ccc5c(c3C)COC5=O)C4)ccc21.Cc1c(CN2C(=O)O[C@@H]3CN(CCc4ccc5c(c4C)COC5=O)CC[C@H]32)ccc2c1CCC2=O.Cc1cc(-n2ncc3c2CCN(CCc2ccc4c(c2C)COC4=O)C3)ccc1C#N
• InChI: InChI=1S/C28H30N2O5.2C27H25N3O4.C25H24N4O2.C25H28N2O5.2CH4/c1-16-18(3-6-22-23(16)15-34-27(22)32)9-11-29-12-10-24-26(14-29)35-28(33)30(24)13-19-4-5-21-20(17(19)2)7-8-25(21)31;2*1-15-20(5-6-22-23(15)14-34-27(22)32)25(31)12-30-8-7-24-19(11-30)10-28-26(29-24)17-3-4-21-16(2)33-13-18(21)9-17;1-16-11-21(5-3-19(16)12-26)29-24-8-10-28(14-20(24)13-27-29)9-7-18-4-6-22-23(17(18)2)15-31-25(22)30;1-14-16(3)31-13-22(14)27-10-17-6-8-26(9-7-19(17)24(27)29)11-23(28)18-4-5-20-21(15(18)2)12-32-25(20)30;;/h3-6,24,26H,7-15H2,1-2H3;2*3-6,9-10,25,31H,2,7-8,11-14H2,1H3;3-6,11,13H,7-10,14-15H2,1-2H3;4-5,23,28H,3,6-13H2,1-2H3;2*1H4/t24-,26-;;;;23-;;/m1...0../s1
• InChIKey: GSTZTVLCSSOJGB-FCPMKXNOSA-N
• XLogP: 18.83
• TPSA: 396.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2266.67
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-[(4-methyl-1-oxo-2,3-dihydroinden-5-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-2-one;bis(5-[1-hydroxy-2-[2-(1-methylidene-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one);6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-methylidene-2H-furan-3-yl)-4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-3-one;methane;2-methyl-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile?

The IUPAC name of (3aR,7aR)-5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-[(4-methyl-1-oxo-2,3-dihydroinden-5-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-2-one;bis(5-[1-hydroxy-2-[2-(1-methylidene-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one);6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-methylidene-2H-furan-3-yl)-4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-3-one;methane;2-methyl-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile (CID 158355157) is (3aR,7aR)-5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-[(4-methyl-1-oxo-2,3-dihydroinden-5-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-2-one;bis(5-[1-hydroxy-2-[2-(1-methylidene-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one);6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-methylidene-2H-furan-3-yl)-4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-3-one;methane;2-methyl-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile.

What is the SMILES notation for (3aR,7aR)-5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-[(4-methyl-1-oxo-2,3-dihydroinden-5-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-2-one;bis(5-[1-hydroxy-2-[2-(1-methylidene-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one);6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-methylidene-2H-furan-3-yl)-4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-3-one;methane;2-methyl-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile?

The canonical SMILES for (3aR,7aR)-5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-[(4-methyl-1-oxo-2,3-dihydroinden-5-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-2-one;bis(5-[1-hydroxy-2-[2-(1-methylidene-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one);6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-methylidene-2H-furan-3-yl)-4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-3-one;methane;2-methyl-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile is C.C.C=C1OCC(N2CC3=C(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)=C1C.C=C1OCc2cc(-c3ncc4c(n3)CCN(CC(O)c3ccc5c(c3C)COC5=O)C4)ccc21.C=C1OCc2cc(-c3ncc4c(n3)CCN(CC(O)c3ccc5c(c3C)COC5=O)C4)ccc21.Cc1c(CN2C(=O)O[C@@H]3CN(CCc4ccc5c(c4C)COC5=O)CC[C@H]32)ccc2c1CCC2=O.Cc1cc(-n2ncc3c2CCN(CCc2ccc4c(c2C)COC4=O)C3)ccc1C#N.

What is the InChIKey of (3aR,7aR)-5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-[(4-methyl-1-oxo-2,3-dihydroinden-5-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-2-one;bis(5-[1-hydroxy-2-[2-(1-methylidene-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one);6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-methylidene-2H-furan-3-yl)-4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-3-one;methane;2-methyl-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile?

The InChIKey is GSTZTVLCSSOJGB-FCPMKXNOSA-N. The full InChI is InChI=1S/C28H30N2O5.2C27H25N3O4.C25H24N4O2.C25H28N2O5.2CH4/c1-16-18(3-6-22-23(16)15-34-27(22)32)9-11-29-12-10-24-26(14-29)35-28(33)30(24)13-19-4-5-21-20(17(19)2)7-8-25(21)31;2*1-15-20(5-6-22-23(15)14-34-27(22)32)25(31)12-30-8-7-24-19(11-30)10-28-26(29-24)17-3-4-21-16(2)33-13-18(21)9-17;1-16-11-21(5-3-19(16)12-26)29-24-8-10-28(14-20(24)13-27-29)9-7-18-4-6-22-23(17(18)2)15-31-25(22)30;1-14-16(3)31-13-22(14)27-10-17-6-8-26(9-7-19(17)24(27)29)11-23(28)18-4-5-20-21(15(18)2)12-32-25(20)30;;/h3-6,24,26H,7-15H2,1-2H3;2*3-6,9-10,25,31H,2,7-8,11-14H2,1H3;3-6,11,13H,7-10,14-15H2,1-2H3;4-5,23,28H,3,6-13H2,1-2H3;2*1H4/t24-,26-;;;;23-;;/m1...0../s1.

What are the key properties of (3aR,7aR)-5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-[(4-methyl-1-oxo-2,3-dihydroinden-5-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-2-one;bis(5-[1-hydroxy-2-[2-(1-methylidene-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one);6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-methylidene-2H-furan-3-yl)-4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-3-one;methane;2-methyl-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile?

(3aR,7aR)-5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-[(4-methyl-1-oxo-2,3-dihydroinden-5-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-2-one;bis(5-[1-hydroxy-2-[2-(1-methylidene-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one);6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-methylidene-2H-furan-3-yl)-4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-3-one;methane;2-methyl-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile has a molecular weight of 2266.67 g/mol, XLogP of 18.83, 21 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7aR)-5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-[(4-methyl-1-oxo-2,3-dihydroinden-5-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-2-one;bis(5-[1-hydroxy-2-[2-(1-methylidene-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one);6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-methylidene-2H-furan-3-yl)-4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-3-one;methane;2-methyl-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 158355157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).