2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2-phenylpropan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazine-1-carboxylate;methane;1-methyl-4-[3-(4-piperazin-1-ylphenoxy)propyl]piperazine;3-(4-methylpiperazin-1-yl)propan-1-ol

C124H182N30O14 — CID 157487187

About 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2-phenylpropan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazine-1-carboxylate;methane;1-methyl-4-[3-(4-piperazin-1-ylphenoxy)propyl]piperazine;3-(4-methylpiperazin-1-yl)propan-1-ol

2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2-phenylpropan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazine-1-carboxylate;methane;1-methyl-4-[3-(4-piperazin-1-ylphenoxy)propyl]piperazine;3-(4-methylpiperazin-1-yl)propan-1-ol (PubChem CID 157487187) has the molecular formula C124H182N30O14 and a molecular weight of 2317.02 g/mol. Its IUPAC name is 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2-phenylpropan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazine-1-carboxylate;methane;1-methyl-4-[3-(4-piperazin-1-ylphenoxy)propyl]piperazine;3-(4-methylpiperazin-1-yl)propan-1-ol.

Molecular Properties

• Compound Name: 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2-phenylpropan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazine-1-carboxylate;methane;1-methyl-4-[3-(4-piperazin-1-ylphenoxy)propyl]piperazine;3-(4-methylpiperazin-1-yl)propan-1-ol
• PubChem CID: 157487187
• Molecular Formula: C124H182N30O14
• Molecular Weight: 2317.02 g/mol
• Exact Mass: 2315.45
• IUPAC Name: 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2-phenylpropan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazine-1-carboxylate;methane;1-methyl-4-[3-(4-piperazin-1-ylphenoxy)propyl]piperazine;3-(4-methylpiperazin-1-yl)propan-1-ol
• SMILES: C.C.C.C.CC(C(=O)O)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.CC(C)(C)OC(=O)N1CCN(c2ccc(O)cc2)CC1.CN1CCN(CCCO)CC1.CN1CCN(CCCOc2ccc(N3CCN(C(=O)C(C)(c4ccccc4)n4ncc5c4nc(N)n4nc(-c6ccco6)nc54)CC3)cc2)CC1.CN1CCN(CCCOc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1.CN1CCN(CCCOc2ccc(N3CCNCC3)cc2)CC1
• InChI: InChI=1S/C37H43N11O3.C23H38N4O3.C19H15N7O3.C18H30N4O.C15H22N2O3.C8H18N2O.4CH4/c1-37(27-8-4-3-5-9-27,48-34-30(26-39-48)33-40-32(31-10-6-24-51-31)42-47(33)36(38)41-34)35(49)46-22-20-45(21-23-46)28-11-13-29(14-12-28)50-25-7-15-44-18-16-43(2)17-19-44;1-23(2,3)30-22(28)27-17-15-26(16-18-27)20-6-8-21(9-7-20)29-19-5-10-25-13-11-24(4)12-14-25;1-19(17(27)28,11-6-3-2-4-7-11)26-16-12(10-21-26)15-22-14(13-8-5-9-29-13)24-25(15)18(20)23-16;1-20-12-14-21(15-13-20)9-2-16-23-18-5-3-17(4-6-18)22-10-7-19-8-11-22;1-15(2,3)20-14(19)17-10-8-16(9-11-17)12-4-6-13(18)7-5-12;1-9-4-6-10(7-5-9)3-2-8-11;;;;/h3-6,8-14,24,26H,7,15-23,25H2,1-2H3,(H2,38,41);6-9H,5,10-19H2,1-4H3;2-10H,1H3,(H2,20,23)(H,27,28);3-6,19H,2,7-16H2,1H3;4-7,18H,8-11H2,1-3H3;11H,2-8H2,1H3;4*1H4
• InChIKey: BWVVGMWRJBEDLO-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 435.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 30
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2317.02
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2-phenylpropan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazine-1-carboxylate;methane;1-methyl-4-[3-(4-piperazin-1-ylphenoxy)propyl]piperazine;3-(4-methylpiperazin-1-yl)propan-1-ol?

The IUPAC name of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2-phenylpropan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazine-1-carboxylate;methane;1-methyl-4-[3-(4-piperazin-1-ylphenoxy)propyl]piperazine;3-(4-methylpiperazin-1-yl)propan-1-ol (CID 157487187) is 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2-phenylpropan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazine-1-carboxylate;methane;1-methyl-4-[3-(4-piperazin-1-ylphenoxy)propyl]piperazine;3-(4-methylpiperazin-1-yl)propan-1-ol.

What is the SMILES notation for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2-phenylpropan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazine-1-carboxylate;methane;1-methyl-4-[3-(4-piperazin-1-ylphenoxy)propyl]piperazine;3-(4-methylpiperazin-1-yl)propan-1-ol?

The canonical SMILES for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2-phenylpropan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazine-1-carboxylate;methane;1-methyl-4-[3-(4-piperazin-1-ylphenoxy)propyl]piperazine;3-(4-methylpiperazin-1-yl)propan-1-ol is C.C.C.C.CC(C(=O)O)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.CC(C)(C)OC(=O)N1CCN(c2ccc(O)cc2)CC1.CN1CCN(CCCO)CC1.CN1CCN(CCCOc2ccc(N3CCN(C(=O)C(C)(c4ccccc4)n4ncc5c4nc(N)n4nc(-c6ccco6)nc54)CC3)cc2)CC1.CN1CCN(CCCOc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1.CN1CCN(CCCOc2ccc(N3CCNCC3)cc2)CC1.

What is the InChIKey of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2-phenylpropan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazine-1-carboxylate;methane;1-methyl-4-[3-(4-piperazin-1-ylphenoxy)propyl]piperazine;3-(4-methylpiperazin-1-yl)propan-1-ol?

The InChIKey is BWVVGMWRJBEDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N11O3.C23H38N4O3.C19H15N7O3.C18H30N4O.C15H22N2O3.C8H18N2O.4CH4/c1-37(27-8-4-3-5-9-27,48-34-30(26-39-48)33-40-32(31-10-6-24-51-31)42-47(33)36(38)41-34)35(49)46-22-20-45(21-23-46)28-11-13-29(14-12-28)50-25-7-15-44-18-16-43(2)17-19-44;1-23(2,3)30-22(28)27-17-15-26(16-18-27)20-6-8-21(9-7-20)29-19-5-10-25-13-11-24(4)12-14-25;1-19(17(27)28,11-6-3-2-4-7-11)26-16-12(10-21-26)15-22-14(13-8-5-9-29-13)24-25(15)18(20)23-16;1-20-12-14-21(15-13-20)9-2-16-23-18-5-3-17(4-6-18)22-10-7-19-8-11-22;1-15(2,3)20-14(19)17-10-8-16(9-11-17)12-4-6-13(18)7-5-12;1-9-4-6-10(7-5-9)3-2-8-11;;;;/h3-6,8-14,24,26H,7,15-23,25H2,1-2H3,(H2,38,41);6-9H,5,10-19H2,1-4H3;2-10H,1H3,(H2,20,23)(H,27,28);3-6,19H,2,7-16H2,1H3;4-7,18H,8-11H2,1-3H3;11H,2-8H2,1H3;4*1H4.

What are the key properties of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2-phenylpropan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazine-1-carboxylate;methane;1-methyl-4-[3-(4-piperazin-1-ylphenoxy)propyl]piperazine;3-(4-methylpiperazin-1-yl)propan-1-ol?

2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2-phenylpropan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazine-1-carboxylate;methane;1-methyl-4-[3-(4-piperazin-1-ylphenoxy)propyl]piperazine;3-(4-methylpiperazin-1-yl)propan-1-ol has a molecular weight of 2317.02 g/mol, XLogP of 14.09, 30 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2-phenylpropan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazine-1-carboxylate;methane;1-methyl-4-[3-(4-piperazin-1-ylphenoxy)propyl]piperazine;3-(4-methylpiperazin-1-yl)propan-1-ol is sourced from PubChem (CID 157487187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).