6-[2-[3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-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;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one

C81H90F3N15O9 — CID 159792173

About 6-[2-[3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-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;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one

6-[2-[3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-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;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (PubChem CID 159792173) has the molecular formula C81H90F3N15O9 and a molecular weight of 1474.70 g/mol. Its IUPAC name is 6-[2-[3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-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;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

• Compound Name: 6-[2-[3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-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;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
• PubChem CID: 159792173
• Molecular Formula: C81H90F3N15O9
• Molecular Weight: 1474.70 g/mol
• Exact Mass: 1473.70
• IUPAC Name: 6-[2-[3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-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;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
• SMILES: CC1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)cc4)C(C(F)(F)F)C3)ccc2C(=O)O1.CC1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)cc4)C(C)(C)C3)ccc2C(=O)O1.CC1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)cc4)CC3)ccc2C(=O)O1
• InChI: InChI=1S/C28H33N5O3.C27H28F3N5O3.C26H29N5O3/c1-20-14-23-15-22(6-9-25(23)27(35)36-20)10-11-31-12-13-32(28(2,3)17-31)26(34)16-21-4-7-24(8-5-21)33-19-29-18-30-33;1-18-12-21-13-20(4-7-23(21)26(37)38-18)8-9-33-10-11-34(24(15-33)27(28,29)30)25(36)14-19-2-5-22(6-3-19)35-17-31-16-32-35;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/h4-9,15,18-20H,10-14,16-17H2,1-3H3;2-7,13,16-18,24H,8-12,14-15H2,1H3;2-7,15,17-19H,8-14,16H2,1H3
• InChIKey: NIRVNKMUQVSSQK-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 241.68 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1474.70
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-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;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?

The IUPAC name of 6-[2-[3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-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;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (CID 159792173) is 6-[2-[3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-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;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.

What is the SMILES notation for 6-[2-[3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-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;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?

The canonical SMILES for 6-[2-[3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-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;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is CC1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)cc4)C(C(F)(F)F)C3)ccc2C(=O)O1.CC1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)cc4)C(C)(C)C3)ccc2C(=O)O1.CC1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)cc4)CC3)ccc2C(=O)O1.

What is the InChIKey of 6-[2-[3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-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;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?

The InChIKey is NIRVNKMUQVSSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3.C27H28F3N5O3.C26H29N5O3/c1-20-14-23-15-22(6-9-25(23)27(35)36-20)10-11-31-12-13-32(28(2,3)17-31)26(34)16-21-4-7-24(8-5-21)33-19-29-18-30-33;1-18-12-21-13-20(4-7-23(21)26(37)38-18)8-9-33-10-11-34(24(15-33)27(28,29)30)25(36)14-19-2-5-22(6-3-19)35-17-31-16-32-35;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/h4-9,15,18-20H,10-14,16-17H2,1-3H3;2-7,13,16-18,24H,8-12,14-15H2,1H3;2-7,15,17-19H,8-14,16H2,1H3.

What are the key properties of 6-[2-[3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-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;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?

6-[2-[3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-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;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one has a molecular weight of 1474.70 g/mol, XLogP of 8.60, 18 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-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;3-methyl-6-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 159792173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).