1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(6-isocyano-5-methyl-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone

C100H105N23O7 — CID 159665555

About 1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(6-isocyano-5-methyl-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone

1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(6-isocyano-5-methyl-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone (PubChem CID 159665555) has the molecular formula C100H105N23O7 and a molecular weight of 1741.09 g/mol. Its IUPAC name is 1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(6-isocyano-5-methyl-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(6-isocyano-5-methyl-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone
• PubChem CID: 159665555
• Molecular Formula: C100H105N23O7
• Molecular Weight: 1741.09 g/mol
• Exact Mass: 1739.86
• IUPAC Name: 1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(6-isocyano-5-methyl-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone
• SMILES: [C-]#[N+]c1ccc2c(c1C)CCOC2CN1CCN(C(=O)Cc2ccc(-n3ccnn3)cc2)CC1.[C-]#[N+]c1cccc2c1CCC2CN1CCN(C(=O)Cc2ccc(-n3cncn3)nc2)CC1.[C-]#[N+]c1cccc2c1CCC2CN1CCN(C(=O)Cc2ccc3c(c2)COC3=C)CC1.[C-]#[N+]c1cccc2c1CCOC2CN1CCN(C(=O)Cc2ccc(-n3cncn3)nc2)CC1
• InChI: InChI=1S/C26H28N6O2.C26H27N3O2.C24H25N7O2.C24H25N7O/c1-19-22-9-16-34-25(23(22)7-8-24(19)27-2)18-30-12-14-31(15-13-30)26(33)17-20-3-5-21(6-4-20)32-11-10-28-29-32;1-18-22-8-6-19(14-21(22)17-31-18)15-26(30)29-12-10-28(11-13-29)16-20-7-9-24-23(20)4-3-5-25(24)27-2;1-25-21-4-2-3-20-19(21)7-12-33-22(20)15-29-8-10-30(11-9-29)24(32)13-18-5-6-23(27-14-18)31-17-26-16-28-31;1-25-22-4-2-3-20-19(6-7-21(20)22)15-29-9-11-30(12-10-29)24(32)13-18-5-8-23(27-14-18)31-17-26-16-28-31/h3-8,10-11,25H,9,12-18H2,1H3;3-6,8,14,20H,1,7,9-13,15-17H2;2-6,14,16-17,22H,7-13,15H2;2-5,8,14,16-17,19H,6-7,9-13,15H2
• InChIKey: MTIYCJUWFBWZAT-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 257.24 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1741.09
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(6-isocyano-5-methyl-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone?

The IUPAC name of 1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(6-isocyano-5-methyl-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone (CID 159665555) is 1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(6-isocyano-5-methyl-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone.

What is the SMILES notation for 1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(6-isocyano-5-methyl-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone?

The canonical SMILES for 1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(6-isocyano-5-methyl-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone is [C-]#[N+]c1ccc2c(c1C)CCOC2CN1CCN(C(=O)Cc2ccc(-n3ccnn3)cc2)CC1.[C-]#[N+]c1cccc2c1CCC2CN1CCN(C(=O)Cc2ccc(-n3cncn3)nc2)CC1.[C-]#[N+]c1cccc2c1CCC2CN1CCN(C(=O)Cc2ccc3c(c2)COC3=C)CC1.[C-]#[N+]c1cccc2c1CCOC2CN1CCN(C(=O)Cc2ccc(-n3cncn3)nc2)CC1.

What is the InChIKey of 1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(6-isocyano-5-methyl-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone?

The InChIKey is MTIYCJUWFBWZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2.C26H27N3O2.C24H25N7O2.C24H25N7O/c1-19-22-9-16-34-25(23(22)7-8-24(19)27-2)18-30-12-14-31(15-13-30)26(33)17-20-3-5-21(6-4-20)32-11-10-28-29-32;1-18-22-8-6-19(14-21(22)17-31-18)15-26(30)29-12-10-28(11-13-29)16-20-7-9-24-23(20)4-3-5-25(24)27-2;1-25-21-4-2-3-20-19(21)7-12-33-22(20)15-29-8-10-30(11-9-29)24(32)13-18-5-6-23(27-14-18)31-17-26-16-28-31;1-25-22-4-2-3-20-19(6-7-21(20)22)15-29-9-11-30(12-10-29)24(32)13-18-5-8-23(27-14-18)31-17-26-16-28-31/h3-8,10-11,25H,9,12-18H2,1H3;3-6,8,14,20H,1,7,9-13,15-17H2;2-6,14,16-17,22H,7-13,15H2;2-5,8,14,16-17,19H,6-7,9-13,15H2.

What are the key properties of 1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(6-isocyano-5-methyl-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone?

1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(6-isocyano-5-methyl-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone has a molecular weight of 1741.09 g/mol, XLogP of 12.13, 19 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;1-[4-[(6-isocyano-5-methyl-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(triazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 159665555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).