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]isochromen-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]cyclopropyl]-3H-2-benzofuran-1-one;bis(5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one);5-[2-[4-[2-[4-(triazol-1-yl)phenyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

C153H162N30O18 — CID 160667747

About 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]isochromen-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]cyclopropyl]-3H-2-benzofuran-1-one;bis(5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one);5-[2-[4-[2-[4-(triazol-1-yl)phenyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

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]isochromen-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]cyclopropyl]-3H-2-benzofuran-1-one;bis(5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one);5-[2-[4-[2-[4-(triazol-1-yl)phenyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 160667747) has the molecular formula C153H162N30O18 and a molecular weight of 2709.17 g/mol. Its IUPAC name is 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]isochromen-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]cyclopropyl]-3H-2-benzofuran-1-one;bis(5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one);5-[2-[4-[2-[4-(triazol-1-yl)phenyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 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]isochromen-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]cyclopropyl]-3H-2-benzofuran-1-one;bis(5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one);5-[2-[4-[2-[4-(triazol-1-yl)phenyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
• PubChem CID: 160667747
• Molecular Formula: C153H162N30O18
• Molecular Weight: 2709.17 g/mol
• Exact Mass: 2707.27
• IUPAC Name: 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]isochromen-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]cyclopropyl]-3H-2-benzofuran-1-one;bis(5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one);5-[2-[4-[2-[4-(triazol-1-yl)phenyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
• SMILES: CC(C(=O)N1CCN(CCc2ccc3c(c2)COC3=O)CC1)c1ccc(-n2ccnn2)cc1.CC(CN1CCN(C(=O)Cc2ccc(-n3cncn3)cc2)CC1)c1ccc2c(c1)COC2=O.CC(CN1CCN(C(=O)Cc2ccc(-n3cncn3)cc2)CC1)c1ccc2c(c1)COC2=O.CC1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)cc4)CC3)ccc2C(=O)O1.O=C(C1CCc2cc(-n3cncn3)ccc21)N1CCN(CCc2ccc3c(=O)occc3c2)CC1.O=C1OCc2cc(C3CC3N3CCN(C(=O)Cc4ccc(-n5cncn5)cc4)CC3)ccc21
• InChI: InChI=1S/C27H27N5O3.C26H29N5O3.C25H25N5O3.3C25H27N5O3/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(11-17-1-4-20(5-2-17)30-16-26-15-27-30)29-9-7-28(8-10-29)23-13-22(23)18-3-6-21-19(12-18)14-33-25(21)32;1-18(20-3-5-22(6-4-20)30-11-9-26-27-30)24(31)29-14-12-28(13-15-29)10-8-19-2-7-23-21(16-19)17-33-25(23)32;2*1-18(20-4-7-23-21(13-20)15-33-25(23)32)14-28-8-10-29(11-9-28)24(31)12-19-2-5-22(6-3-19)30-17-26-16-27-30/h1,3-4,6,8,14-18,25H,2,5,7,9-13H2;2-7,15,17-19H,8-14,16H2,1H3;1-6,12,15-16,22-23H,7-11,13-14H2;2-7,9,11,16,18H,8,10,12-15,17H2,1H3;2*2-7,13,16-18H,8-12,14-15H2,1H3
• InChIKey: RMNMLCBSFODBTA-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 487.27 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 34
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2709.17
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]isochromen-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]cyclopropyl]-3H-2-benzofuran-1-one;bis(5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one);5-[2-[4-[2-[4-(triazol-1-yl)phenyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The IUPAC name of 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]isochromen-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]cyclopropyl]-3H-2-benzofuran-1-one;bis(5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one);5-[2-[4-[2-[4-(triazol-1-yl)phenyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 160667747) is 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]isochromen-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]cyclopropyl]-3H-2-benzofuran-1-one;bis(5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one);5-[2-[4-[2-[4-(triazol-1-yl)phenyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

What is the SMILES notation for 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]isochromen-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]cyclopropyl]-3H-2-benzofuran-1-one;bis(5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one);5-[2-[4-[2-[4-(triazol-1-yl)phenyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The canonical SMILES for 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]isochromen-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]cyclopropyl]-3H-2-benzofuran-1-one;bis(5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one);5-[2-[4-[2-[4-(triazol-1-yl)phenyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is CC(C(=O)N1CCN(CCc2ccc3c(c2)COC3=O)CC1)c1ccc(-n2ccnn2)cc1.CC(CN1CCN(C(=O)Cc2ccc(-n3cncn3)cc2)CC1)c1ccc2c(c1)COC2=O.CC(CN1CCN(C(=O)Cc2ccc(-n3cncn3)cc2)CC1)c1ccc2c(c1)COC2=O.CC1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)cc4)CC3)ccc2C(=O)O1.O=C(C1CCc2cc(-n3cncn3)ccc21)N1CCN(CCc2ccc3c(=O)occc3c2)CC1.O=C1OCc2cc(C3CC3N3CCN(C(=O)Cc4ccc(-n5cncn5)cc4)CC3)ccc21.

What is the InChIKey of 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]isochromen-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]cyclopropyl]-3H-2-benzofuran-1-one;bis(5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one);5-[2-[4-[2-[4-(triazol-1-yl)phenyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The InChIKey is RMNMLCBSFODBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3.C26H29N5O3.C25H25N5O3.3C25H27N5O3/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(11-17-1-4-20(5-2-17)30-16-26-15-27-30)29-9-7-28(8-10-29)23-13-22(23)18-3-6-21-19(12-18)14-33-25(21)32;1-18(20-3-5-22(6-4-20)30-11-9-26-27-30)24(31)29-14-12-28(13-15-29)10-8-19-2-7-23-21(16-19)17-33-25(23)32;2*1-18(20-4-7-23-21(13-20)15-33-25(23)32)14-28-8-10-29(11-9-28)24(31)12-19-2-5-22(6-3-19)30-17-26-16-27-30/h1,3-4,6,8,14-18,25H,2,5,7,9-13H2;2-7,15,17-19H,8-14,16H2,1H3;1-6,12,15-16,22-23H,7-11,13-14H2;2-7,9,11,16,18H,8,10,12-15,17H2,1H3;2*2-7,13,16-18H,8-12,14-15H2,1H3.

What are the key properties of 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]isochromen-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]cyclopropyl]-3H-2-benzofuran-1-one;bis(5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one);5-[2-[4-[2-[4-(triazol-1-yl)phenyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

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]isochromen-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]cyclopropyl]-3H-2-benzofuran-1-one;bis(5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one);5-[2-[4-[2-[4-(triazol-1-yl)phenyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 2709.17 g/mol, XLogP of 14.55, 34 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 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]isochromen-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]cyclopropyl]-3H-2-benzofuran-1-one;bis(5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one);5-[2-[4-[2-[4-(triazol-1-yl)phenyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 160667747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).