5-[2-[4-[(7-isocyano-2,3-dihydro-1-benzofuran-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydroinden-1-one;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone;1-[4-[(8-isocyano-3,4-dihydro-1H-isochromen-4-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(triazol-1-yl)-2-pyridinyl]ethanone

C99H102N22O9 — CID 158248804

About 5-[2-[4-[(7-isocyano-2,3-dihydro-1-benzofuran-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydroinden-1-one;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone;1-[4-[(8-isocyano-3,4-dihydro-1H-isochromen-4-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(triazol-1-yl)-2-pyridinyl]ethanone

5-[2-[4-[(7-isocyano-2,3-dihydro-1-benzofuran-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydroinden-1-one;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone;1-[4-[(8-isocyano-3,4-dihydro-1H-isochromen-4-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(triazol-1-yl)-2-pyridinyl]ethanone (PubChem CID 158248804) has the molecular formula C99H102N22O9 and a molecular weight of 1744.05 g/mol. Its IUPAC name is 5-[2-[4-[(7-isocyano-2,3-dihydro-1-benzofuran-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydroinden-1-one;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone;1-[4-[(8-isocyano-3,4-dihydro-1H-isochromen-4-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(triazol-1-yl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 5-[2-[4-[(7-isocyano-2,3-dihydro-1-benzofuran-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydroinden-1-one;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone;1-[4-[(8-isocyano-3,4-dihydro-1H-isochromen-4-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(triazol-1-yl)-2-pyridinyl]ethanone
• PubChem CID: 158248804
• Molecular Formula: C99H102N22O9
• Molecular Weight: 1744.05 g/mol
• Exact Mass: 1742.82
• IUPAC Name: 5-[2-[4-[(7-isocyano-2,3-dihydro-1-benzofuran-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydroinden-1-one;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone;1-[4-[(8-isocyano-3,4-dihydro-1H-isochromen-4-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(triazol-1-yl)-2-pyridinyl]ethanone
• SMILES: [C-]#[N+]c1cccc2c1CCOC2CN1CCN(C(=O)Cc2ccc(-n3ccnn3)cc2)CC1.[C-]#[N+]c1cccc2c1CCOC2CN1CCN(C(=O)Cc2ccc(-n3ccnn3)cn2)CC1.[C-]#[N+]c1cccc2c1COCC2CN1CCN(C(=O)Cc2ccc(-n3cncn3)cc2)CC1.[C-]#[N+]c1cccc2c1OCC2CN1CCN(C(=O)Cc2ccc3c(c2)CCC3=O)CC1
• InChI: InChI=1S/2C25H26N6O2.C25H25N3O3.C24H25N7O2/c1-26-23-4-2-3-22-21(23)9-16-33-24(22)18-29-12-14-30(15-13-29)25(32)17-19-5-7-20(8-6-19)31-11-10-27-28-31;1-26-24-4-2-3-22-20(15-33-16-23(22)24)14-29-9-11-30(12-10-29)25(32)13-19-5-7-21(8-6-19)31-18-27-17-28-31;1-26-22-4-2-3-21-19(16-31-25(21)22)15-27-9-11-28(12-10-27)24(30)14-17-5-7-20-18(13-17)6-8-23(20)29;1-25-22-4-2-3-21-20(22)7-14-33-23(21)17-29-10-12-30(13-11-29)24(32)15-18-5-6-19(16-26-18)31-9-8-27-28-31/h2-8,10-11,24H,9,12-18H2;2-8,17-18,20H,9-16H2;2-5,7,13,19H,6,8-12,14-16H2;2-6,8-9,16,23H,7,10-15,17H2
• InChIKey: GGLLXZLBBIWUSM-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 270.65 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1744.05
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(7-isocyano-2,3-dihydro-1-benzofuran-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydroinden-1-one;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone;1-[4-[(8-isocyano-3,4-dihydro-1H-isochromen-4-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(triazol-1-yl)-2-pyridinyl]ethanone?

The IUPAC name of 5-[2-[4-[(7-isocyano-2,3-dihydro-1-benzofuran-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydroinden-1-one;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone;1-[4-[(8-isocyano-3,4-dihydro-1H-isochromen-4-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(triazol-1-yl)-2-pyridinyl]ethanone (CID 158248804) is 5-[2-[4-[(7-isocyano-2,3-dihydro-1-benzofuran-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydroinden-1-one;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone;1-[4-[(8-isocyano-3,4-dihydro-1H-isochromen-4-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(triazol-1-yl)-2-pyridinyl]ethanone.

What is the SMILES notation for 5-[2-[4-[(7-isocyano-2,3-dihydro-1-benzofuran-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydroinden-1-one;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone;1-[4-[(8-isocyano-3,4-dihydro-1H-isochromen-4-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(triazol-1-yl)-2-pyridinyl]ethanone?

The canonical SMILES for 5-[2-[4-[(7-isocyano-2,3-dihydro-1-benzofuran-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydroinden-1-one;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone;1-[4-[(8-isocyano-3,4-dihydro-1H-isochromen-4-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(triazol-1-yl)-2-pyridinyl]ethanone is [C-]#[N+]c1cccc2c1CCOC2CN1CCN(C(=O)Cc2ccc(-n3ccnn3)cc2)CC1.[C-]#[N+]c1cccc2c1CCOC2CN1CCN(C(=O)Cc2ccc(-n3ccnn3)cn2)CC1.[C-]#[N+]c1cccc2c1COCC2CN1CCN(C(=O)Cc2ccc(-n3cncn3)cc2)CC1.[C-]#[N+]c1cccc2c1OCC2CN1CCN(C(=O)Cc2ccc3c(c2)CCC3=O)CC1.

What is the InChIKey of 5-[2-[4-[(7-isocyano-2,3-dihydro-1-benzofuran-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydroinden-1-one;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone;1-[4-[(8-isocyano-3,4-dihydro-1H-isochromen-4-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(triazol-1-yl)-2-pyridinyl]ethanone?

The InChIKey is GGLLXZLBBIWUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H26N6O2.C25H25N3O3.C24H25N7O2/c1-26-23-4-2-3-22-21(23)9-16-33-24(22)18-29-12-14-30(15-13-29)25(32)17-19-5-7-20(8-6-19)31-11-10-27-28-31;1-26-24-4-2-3-22-20(15-33-16-23(22)24)14-29-9-11-30(12-10-29)25(32)13-19-5-7-21(8-6-19)31-18-27-17-28-31;1-26-22-4-2-3-21-19(16-31-25(21)22)15-27-9-11-28(12-10-27)24(30)14-17-5-7-20-18(13-17)6-8-23(20)29;1-25-22-4-2-3-21-20(22)7-14-33-23(21)17-29-10-12-30(13-11-29)24(32)15-18-5-6-19(16-26-18)31-9-8-27-28-31/h2-8,10-11,24H,9,12-18H2;2-8,17-18,20H,9-16H2;2-5,7,13,19H,6,8-12,14-16H2;2-6,8-9,16,23H,7,10-15,17H2.

What are the key properties of 5-[2-[4-[(7-isocyano-2,3-dihydro-1-benzofuran-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydroinden-1-one;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone;1-[4-[(8-isocyano-3,4-dihydro-1H-isochromen-4-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(triazol-1-yl)-2-pyridinyl]ethanone?

5-[2-[4-[(7-isocyano-2,3-dihydro-1-benzofuran-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydroinden-1-one;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone;1-[4-[(8-isocyano-3,4-dihydro-1H-isochromen-4-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(triazol-1-yl)-2-pyridinyl]ethanone has a molecular weight of 1744.05 g/mol, XLogP of 11.08, 19 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(7-isocyano-2,3-dihydro-1-benzofuran-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydroinden-1-one;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone;1-[4-[(8-isocyano-3,4-dihydro-1H-isochromen-4-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(triazol-1-yl)-2-pyridinyl]ethanone is sourced from PubChem (CID 158248804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).