3-amino-3-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-cyclopropylcyclobutan-1-ol;2-[1-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione;2-[3-cyclopropyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione

C103H83Br2N15O7 — CID 158017610

About 3-amino-3-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-cyclopropylcyclobutan-1-ol;2-[1-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione;2-[3-cyclopropyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione

3-amino-3-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-cyclopropylcyclobutan-1-ol;2-[1-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione;2-[3-cyclopropyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione (PubChem CID 158017610) has the molecular formula C103H83Br2N15O7 and a molecular weight of 1802.70 g/mol. Its IUPAC name is 3-amino-3-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-cyclopropylcyclobutan-1-ol;2-[1-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione;2-[3-cyclopropyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 3-amino-3-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-cyclopropylcyclobutan-1-ol;2-[1-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione;2-[3-cyclopropyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione
• PubChem CID: 158017610
• Molecular Formula: C103H83Br2N15O7
• Molecular Weight: 1802.70 g/mol
• Exact Mass: 1799.50
• IUPAC Name: 3-amino-3-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-cyclopropylcyclobutan-1-ol;2-[1-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione;2-[3-cyclopropyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione
• SMILES: Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(O)(C6CC6)C5)cc4)nc3n2n1.Cc1nn2c(ncc3cc(-c4ccccc4)c(-c4ccc(C5(N)CC(O)(C6CC6)C5)cc4)nc32)c1Br.Cc1nn2c(ncc3cc(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(O)(C6CC6)C5)cc4)nc32)c1Br
• InChI: InChI=1S/C37H28BrN5O3.C37H29N5O3.C29H26BrN5O/c1-21-30(38)33-39-18-24-17-29(22-7-3-2-4-8-22)31(40-32(24)43(33)41-21)23-11-13-25(14-12-23)36(19-37(46,20-36)26-15-16-26)42-34(44)27-9-5-6-10-28(27)35(42)45;1-22-17-31-38-19-25-18-30(23-7-3-2-4-8-23)32(39-33(25)42(31)40-22)24-11-13-26(14-12-24)36(20-37(45,21-36)27-15-16-27)41-34(43)28-9-5-6-10-29(28)35(41)44;1-17-24(30)27-32-14-20-13-23(18-5-3-2-4-6-18)25(33-26(20)35(27)34-17)19-7-9-21(10-8-19)28(31)15-29(36,16-28)22-11-12-22/h2-14,17-18,26,46H,15-16,19-20H2,1H3;2-14,17-19,27,45H,15-16,20-21H2,1H3;2-10,13-14,22,36H,11-12,15-16,31H2,1H3
• InChIKey: FFQXJYDWRQRWFN-UHFFFAOYSA-N
• XLogP: 19.23
• TPSA: 290.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1802.70
LogP ≤ 5	19.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-cyclopropylcyclobutan-1-ol;2-[1-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione;2-[3-cyclopropyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione?

The IUPAC name of 3-amino-3-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-cyclopropylcyclobutan-1-ol;2-[1-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione;2-[3-cyclopropyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione (CID 158017610) is 3-amino-3-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-cyclopropylcyclobutan-1-ol;2-[1-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione;2-[3-cyclopropyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione.

What is the SMILES notation for 3-amino-3-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-cyclopropylcyclobutan-1-ol;2-[1-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione;2-[3-cyclopropyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione?

The canonical SMILES for 3-amino-3-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-cyclopropylcyclobutan-1-ol;2-[1-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione;2-[3-cyclopropyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione is Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(O)(C6CC6)C5)cc4)nc3n2n1.Cc1nn2c(ncc3cc(-c4ccccc4)c(-c4ccc(C5(N)CC(O)(C6CC6)C5)cc4)nc32)c1Br.Cc1nn2c(ncc3cc(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(O)(C6CC6)C5)cc4)nc32)c1Br.

What is the InChIKey of 3-amino-3-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-cyclopropylcyclobutan-1-ol;2-[1-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione;2-[3-cyclopropyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione?

The InChIKey is FFQXJYDWRQRWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28BrN5O3.C37H29N5O3.C29H26BrN5O/c1-21-30(38)33-39-18-24-17-29(22-7-3-2-4-8-22)31(40-32(24)43(33)41-21)23-11-13-25(14-12-23)36(19-37(46,20-36)26-15-16-26)42-34(44)27-9-5-6-10-28(27)35(42)45;1-22-17-31-38-19-25-18-30(23-7-3-2-4-8-23)32(39-33(25)42(31)40-22)24-11-13-26(14-12-24)36(20-37(45,21-36)27-15-16-27)41-34(43)28-9-5-6-10-29(28)35(41)44;1-17-24(30)27-32-14-20-13-23(18-5-3-2-4-6-18)25(33-26(20)35(27)34-17)19-7-9-21(10-8-19)28(31)15-29(36,16-28)22-11-12-22/h2-14,17-18,26,46H,15-16,19-20H2,1H3;2-14,17-19,27,45H,15-16,20-21H2,1H3;2-10,13-14,22,36H,11-12,15-16,31H2,1H3.

What are the key properties of 3-amino-3-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-cyclopropylcyclobutan-1-ol;2-[1-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione;2-[3-cyclopropyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione?

3-amino-3-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-cyclopropylcyclobutan-1-ol;2-[1-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione;2-[3-cyclopropyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione has a molecular weight of 1802.70 g/mol, XLogP of 19.23, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-3-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-cyclopropylcyclobutan-1-ol;2-[1-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione;2-[3-cyclopropyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 158017610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).