1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one

C99H107N23O11 — CID 158135768

About 1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one

1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (PubChem CID 158135768) has the molecular formula C99H107N23O11 and a molecular weight of 1795.09 g/mol. Its IUPAC name is 1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
• PubChem CID: 158135768
• Molecular Formula: C99H107N23O11
• Molecular Weight: 1795.09 g/mol
• Exact Mass: 1793.85
• IUPAC Name: 1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
• SMILES: CC1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)cc4)CC3)ccc2C(=O)O1.O=C(Cc1ccc(-n2cncn2)cn1)N1CCN(CCc2ccc3nonc3c2)CC1.O=C1OCCc2cc(CCN3CCN(C(=O)C4CCc5cc(-n6cncn6)ccc54)CC3)ccc21.O=C1OCCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)cc4)CC3)ccc21
• InChI: InChI=1S/C27H29N5O3.C26H29N5O3.C25H27N5O3.C21H22N8O2/c33-26(25-5-2-20-16-22(3-6-23(20)25)32-18-28-17-29-32)31-12-10-30(11-13-31)9-7-19-1-4-24-21(15-19)8-14-35-27(24)34;1-19-14-22-15-21(4-7-24(22)26(33)34-19)8-9-29-10-12-30(13-11-29)25(32)16-20-2-5-23(6-3-20)31-18-27-17-28-31;31-24(16-19-1-4-22(5-2-19)30-18-26-17-27-30)29-12-10-28(11-13-29)9-7-20-3-6-23-21(15-20)8-14-33-25(23)32;30-21(12-17-2-3-18(13-23-17)29-15-22-14-24-29)28-9-7-27(8-10-28)6-5-16-1-4-19-20(11-16)26-31-25-19/h1,3-4,6,15-18,25H,2,5,7-14H2;2-7,15,17-19H,8-14,16H2,1H3;1-6,15,17-18H,7-14,16H2;1-4,11,13-15H,5-10,12H2
• InChIKey: FTIDCYVXEADHBK-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 347.75 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1795.09
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?

The IUPAC name of 1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (CID 158135768) is 1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.

What is the SMILES notation for 1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?

The canonical SMILES for 1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is CC1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)cc4)CC3)ccc2C(=O)O1.O=C(Cc1ccc(-n2cncn2)cn1)N1CCN(CCc2ccc3nonc3c2)CC1.O=C1OCCc2cc(CCN3CCN(C(=O)C4CCc5cc(-n6cncn6)ccc54)CC3)ccc21.O=C1OCCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)cc4)CC3)ccc21.

What is the InChIKey of 1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?

The InChIKey is FTIDCYVXEADHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3.C26H29N5O3.C25H27N5O3.C21H22N8O2/c33-26(25-5-2-20-16-22(3-6-23(20)25)32-18-28-17-29-32)31-12-10-30(11-13-31)9-7-19-1-4-24-21(15-19)8-14-35-27(24)34;1-19-14-22-15-21(4-7-24(22)26(33)34-19)8-9-29-10-12-30(13-11-29)25(32)16-20-2-5-23(6-3-20)31-18-27-17-28-31;31-24(16-19-1-4-22(5-2-19)30-18-26-17-27-30)29-12-10-28(11-13-29)9-7-20-3-6-23-21(15-20)8-14-33-25(23)32;30-21(12-17-2-3-18(13-23-17)29-15-22-14-24-29)28-9-7-27(8-10-28)6-5-16-1-4-19-20(11-16)26-31-25-19/h1,3-4,6,15-18,25H,2,5,7-14H2;2-7,15,17-19H,8-14,16H2,1H3;1-6,15,17-18H,7-14,16H2;1-4,11,13-15H,5-10,12H2.

What are the key properties of 1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?

1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one has a molecular weight of 1795.09 g/mol, XLogP of 7.73, 23 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 158135768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).