tert-butyl 4-(7-acetyl-5,6-dihydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-acetyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-amino-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]piperazine-1-carboxylate;3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline-7-carboxylic acid

C103H145N17O16 — CID 159432420

About tert-butyl 4-(7-acetyl-5,6-dihydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-acetyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-amino-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]piperazine-1-carboxylate;3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline-7-carboxylic acid

tert-butyl 4-(7-acetyl-5,6-dihydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-acetyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-amino-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]piperazine-1-carboxylate;3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline-7-carboxylic acid (PubChem CID 159432420) has the molecular formula C103H145N17O16 and a molecular weight of 1877.40 g/mol. Its IUPAC name is tert-butyl 4-(7-acetyl-5,6-dihydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-acetyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-amino-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]piperazine-1-carboxylate;3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline-7-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 4-(7-acetyl-5,6-dihydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-acetyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-amino-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]piperazine-1-carboxylate;3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline-7-carboxylic acid
• PubChem CID: 159432420
• Molecular Formula: C103H145N17O16
• Molecular Weight: 1877.40 g/mol
• Exact Mass: 1876.11
• IUPAC Name: tert-butyl 4-(7-acetyl-5,6-dihydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-acetyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-amino-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]piperazine-1-carboxylate;3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline-7-carboxylic acid
• SMILES: CC(=O)C1=Cc2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2CC1.CC(=O)C1CCc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ncc2C1.CC(C)(C)OC(=O)N1CCN(c2cc3c(cn2)CC(C(=O)O)CC3)CC1.CC(C)(C)OC(=O)N1CCN(c2cc3c(cn2)CC(N)CC3)CC1.CC(C)(C)OC(=O)N1CCN(c2cc3c(cn2)CC(NC(=O)OCc2ccccc2)CC3)CC1
• InChI: InChI=1S/C26H34N4O4.C20H29N3O3.C20H27N3O3.C19H27N3O4.C18H28N4O2/c1-26(2,3)34-25(32)30-13-11-29(12-14-30)23-16-20-9-10-22(15-21(20)17-27-23)28-24(31)33-18-19-7-5-4-6-8-19;2*1-14(24)15-5-6-16-12-18(21-13-17(16)11-15)22-7-9-23(10-8-22)19(25)26-20(2,3)4;1-19(2,3)26-18(25)22-8-6-21(7-9-22)16-11-13-4-5-14(17(23)24)10-15(13)12-20-16;1-18(2,3)24-17(23)22-8-6-21(7-9-22)16-11-13-4-5-15(19)10-14(13)12-20-16/h4-8,16-17,22H,9-15,18H2,1-3H3,(H,28,31);12-13,15H,5-11H2,1-4H3;11-13H,5-10H2,1-4H3;11-12,14H,4-10H2,1-3H3,(H,23,24);11-12,15H,4-10,19H2,1-3H3
• InChIKey: LRDPIARIPIJUSV-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 364.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 11
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1877.40
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-acetyl-5,6-dihydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-acetyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-amino-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]piperazine-1-carboxylate;3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline-7-carboxylic acid?

The IUPAC name of tert-butyl 4-(7-acetyl-5,6-dihydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-acetyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-amino-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]piperazine-1-carboxylate;3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline-7-carboxylic acid (CID 159432420) is tert-butyl 4-(7-acetyl-5,6-dihydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-acetyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-amino-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]piperazine-1-carboxylate;3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline-7-carboxylic acid.

What is the SMILES notation for tert-butyl 4-(7-acetyl-5,6-dihydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-acetyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-amino-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]piperazine-1-carboxylate;3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline-7-carboxylic acid?

The canonical SMILES for tert-butyl 4-(7-acetyl-5,6-dihydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-acetyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-amino-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]piperazine-1-carboxylate;3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline-7-carboxylic acid is CC(=O)C1=Cc2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2CC1.CC(=O)C1CCc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ncc2C1.CC(C)(C)OC(=O)N1CCN(c2cc3c(cn2)CC(C(=O)O)CC3)CC1.CC(C)(C)OC(=O)N1CCN(c2cc3c(cn2)CC(N)CC3)CC1.CC(C)(C)OC(=O)N1CCN(c2cc3c(cn2)CC(NC(=O)OCc2ccccc2)CC3)CC1.

What is the InChIKey of tert-butyl 4-(7-acetyl-5,6-dihydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-acetyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-amino-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]piperazine-1-carboxylate;3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline-7-carboxylic acid?

The InChIKey is LRDPIARIPIJUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4.C20H29N3O3.C20H27N3O3.C19H27N3O4.C18H28N4O2/c1-26(2,3)34-25(32)30-13-11-29(12-14-30)23-16-20-9-10-22(15-21(20)17-27-23)28-24(31)33-18-19-7-5-4-6-8-19;2*1-14(24)15-5-6-16-12-18(21-13-17(16)11-15)22-7-9-23(10-8-22)19(25)26-20(2,3)4;1-19(2,3)26-18(25)22-8-6-21(7-9-22)16-11-13-4-5-14(17(23)24)10-15(13)12-20-16;1-18(2,3)24-17(23)22-8-6-21(7-9-22)16-11-13-4-5-15(19)10-14(13)12-20-16/h4-8,16-17,22H,9-15,18H2,1-3H3,(H,28,31);12-13,15H,5-11H2,1-4H3;11-13H,5-10H2,1-4H3;11-12,14H,4-10H2,1-3H3,(H,23,24);11-12,15H,4-10,19H2,1-3H3.

What are the key properties of tert-butyl 4-(7-acetyl-5,6-dihydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-acetyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-amino-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]piperazine-1-carboxylate;3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline-7-carboxylic acid?

tert-butyl 4-(7-acetyl-5,6-dihydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-acetyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-amino-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]piperazine-1-carboxylate;3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline-7-carboxylic acid has a molecular weight of 1877.40 g/mol, XLogP of 14.10, 11 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(7-acetyl-5,6-dihydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-acetyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-(7-amino-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]piperazine-1-carboxylate;3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline-7-carboxylic acid is sourced from PubChem (CID 159432420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).