4-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-dimethyl-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;N-(2-hydroxyethyl)-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;[12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-pyrrolidin-1-ylmethanone

C117H122ClN29O5 — CID 157233135

About 4-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-dimethyl-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;N-(2-hydroxyethyl)-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;[12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-pyrrolidin-1-ylmethanone

4-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-dimethyl-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;N-(2-hydroxyethyl)-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;[12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 157233135) has the molecular formula C117H122ClN29O5 and a molecular weight of 2049.91 g/mol. Its IUPAC name is 4-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-dimethyl-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;N-(2-hydroxyethyl)-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;[12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: 4-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-dimethyl-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;N-(2-hydroxyethyl)-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;[12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 157233135
• Molecular Formula: C117H122ClN29O5
• Molecular Weight: 2049.91 g/mol
• Exact Mass: 2047.99
• IUPAC Name: 4-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-dimethyl-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;N-(2-hydroxyethyl)-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;[12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-pyrrolidin-1-ylmethanone
• SMILES: CN1CCN(c2ccc(-c3cnc4[nH]c5cnc(C(=O)N(C)C)cc5c4c3)cc2)CC1.CN1CCN(c2ccc(-c3cnc4[nH]c5cnc(C(=O)N6CCCC6)cc5c4c3)cc2)CC1.CN1CCN(c2ccc(-c3cnc4[nH]c5cnc(C(=O)NCCO)cc5c4c3)cc2)CC1.CN1CCN(c2ccc(-c3cnc4[nH]c5cnc(C(N)=O)cc5c4c3)cc2)CC1.CN1CCN(c2ccc(-c3cnc4[nH]c5cnc(Cl)cc5c4c3)cc2)CC1
• InChI: InChI=1S/C26H28N6O.C24H26N6O2.C24H26N6O.C22H22N6O.C21H20ClN5/c1-30-10-12-31(13-11-30)20-6-4-18(5-7-20)19-14-22-21-15-23(26(33)32-8-2-3-9-32)27-17-24(21)29-25(22)28-16-19;1-29-7-9-30(10-8-29)18-4-2-16(3-5-18)17-12-20-19-13-21(24(32)25-6-11-31)26-15-22(19)28-23(20)27-14-17;1-28(2)24(31)21-13-19-20-12-17(14-26-23(20)27-22(19)15-25-21)16-4-6-18(7-5-16)30-10-8-29(3)9-11-30;1-27-6-8-28(9-7-27)16-4-2-14(3-5-16)15-10-18-17-11-19(21(23)29)24-13-20(17)26-22(18)25-12-15;1-26-6-8-27(9-7-26)16-4-2-14(3-5-16)15-10-18-17-11-20(22)23-13-19(17)25-21(18)24-12-15/h4-7,14-17H,2-3,8-13H2,1H3,(H,28,29);2-5,12-15,31H,6-11H2,1H3,(H,25,32)(H,27,28);4-7,12-15H,8-11H2,1-3H3,(H,26,27);2-5,10-13H,6-9H2,1H3,(H2,23,29)(H,25,26);2-5,10-13H,6-9H2,1H3,(H,24,25)
• InChIKey: AUIGKTVJBXIEJE-UHFFFAOYSA-N
• XLogP: 16.06
• TPSA: 373.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2049.91
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-dimethyl-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;N-(2-hydroxyethyl)-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;[12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of 4-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-dimethyl-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;N-(2-hydroxyethyl)-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;[12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-pyrrolidin-1-ylmethanone (CID 157233135) is 4-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-dimethyl-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;N-(2-hydroxyethyl)-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;[12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for 4-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-dimethyl-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;N-(2-hydroxyethyl)-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;[12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for 4-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-dimethyl-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;N-(2-hydroxyethyl)-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;[12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-pyrrolidin-1-ylmethanone is CN1CCN(c2ccc(-c3cnc4[nH]c5cnc(C(=O)N(C)C)cc5c4c3)cc2)CC1.CN1CCN(c2ccc(-c3cnc4[nH]c5cnc(C(=O)N6CCCC6)cc5c4c3)cc2)CC1.CN1CCN(c2ccc(-c3cnc4[nH]c5cnc(C(=O)NCCO)cc5c4c3)cc2)CC1.CN1CCN(c2ccc(-c3cnc4[nH]c5cnc(C(N)=O)cc5c4c3)cc2)CC1.CN1CCN(c2ccc(-c3cnc4[nH]c5cnc(Cl)cc5c4c3)cc2)CC1.

What is the InChIKey of 4-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-dimethyl-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;N-(2-hydroxyethyl)-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;[12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is AUIGKTVJBXIEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O.C24H26N6O2.C24H26N6O.C22H22N6O.C21H20ClN5/c1-30-10-12-31(13-11-30)20-6-4-18(5-7-20)19-14-22-21-15-23(26(33)32-8-2-3-9-32)27-17-24(21)29-25(22)28-16-19;1-29-7-9-30(10-8-29)18-4-2-16(3-5-18)17-12-20-19-13-21(24(32)25-6-11-31)26-15-22(19)28-23(20)27-14-17;1-28(2)24(31)21-13-19-20-12-17(14-26-23(20)27-22(19)15-25-21)16-4-6-18(7-5-16)30-10-8-29(3)9-11-30;1-27-6-8-28(9-7-27)16-4-2-14(3-5-16)15-10-18-17-11-19(21(23)29)24-13-20(17)26-22(18)25-12-15;1-26-6-8-27(9-7-26)16-4-2-14(3-5-16)15-10-18-17-11-20(22)23-13-19(17)25-21(18)24-12-15/h4-7,14-17H,2-3,8-13H2,1H3,(H,28,29);2-5,12-15,31H,6-11H2,1H3,(H,25,32)(H,27,28);4-7,12-15H,8-11H2,1-3H3,(H,26,27);2-5,10-13H,6-9H2,1H3,(H2,23,29)(H,25,26);2-5,10-13H,6-9H2,1H3,(H,24,25).

What are the key properties of 4-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-dimethyl-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;N-(2-hydroxyethyl)-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;[12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-pyrrolidin-1-ylmethanone?

4-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-dimethyl-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;N-(2-hydroxyethyl)-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;[12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 2049.91 g/mol, XLogP of 16.06, 16 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-dimethyl-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;N-(2-hydroxyethyl)-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide;[12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 157233135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).