13-[4-(dimethylamino)butylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-[2-(dimethylamino)ethylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-(4-piperidin-1-ylbutylamino)-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one

C64H66N18O3 — CID 90877658

About 13-[4-(dimethylamino)butylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-[2-(dimethylamino)ethylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-(4-piperidin-1-ylbutylamino)-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one

13-[4-(dimethylamino)butylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-[2-(dimethylamino)ethylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-(4-piperidin-1-ylbutylamino)-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one (PubChem CID 90877658) has the molecular formula C64H66N18O3 and a molecular weight of 1135.35 g/mol. Its IUPAC name is 13-[4-(dimethylamino)butylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-[2-(dimethylamino)ethylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-(4-piperidin-1-ylbutylamino)-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one.

Molecular Properties

• Compound Name: 13-[4-(dimethylamino)butylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-[2-(dimethylamino)ethylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-(4-piperidin-1-ylbutylamino)-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one
• PubChem CID: 90877658
• Molecular Formula: C64H66N18O3
• Molecular Weight: 1135.35 g/mol
• Exact Mass: 1134.56
• IUPAC Name: 13-[4-(dimethylamino)butylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-[2-(dimethylamino)ethylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-(4-piperidin-1-ylbutylamino)-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one
• SMILES: CN(C)CCCCNc1ccc2ncn3c4ccc5[nH]ncc5c4c(=O)c1c23.CN(C)CCNc1ccc2ncn3c4ccc5[nH]ncc5c4c(=O)c1c23.O=c1c2c(NCCCCN3CCCCC3)ccc3ncn(c4ccc5[nH]ncc5c14)c32
• InChI: InChI=1S/C24H26N6O.C21H22N6O.C19H18N6O/c31-24-21-16-14-27-28-17(16)8-9-20(21)30-15-26-19-7-6-18(22(24)23(19)30)25-10-2-5-13-29-11-3-1-4-12-29;1-26(2)10-4-3-9-22-15-5-6-16-20-19(15)21(28)18-13-11-24-25-14(13)7-8-17(18)27(20)12-23-16;1-24(2)8-7-20-13-3-4-14-18-17(13)19(26)16-11-9-22-23-12(11)5-6-15(16)25(18)10-21-14/h6-9,14-15,25H,1-5,10-13H2,(H,27,28);5-8,11-12,22H,3-4,9-10H2,1-2H3,(H,24,25);3-6,9-10,20H,7-8H2,1-2H3,(H,22,23)
• InChIKey: WSHJUBCVCGSDGE-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 234.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1135.35
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[4-(dimethylamino)butylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-[2-(dimethylamino)ethylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-(4-piperidin-1-ylbutylamino)-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one?

The IUPAC name of 13-[4-(dimethylamino)butylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-[2-(dimethylamino)ethylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-(4-piperidin-1-ylbutylamino)-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one (CID 90877658) is 13-[4-(dimethylamino)butylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-[2-(dimethylamino)ethylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-(4-piperidin-1-ylbutylamino)-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one.

What is the SMILES notation for 13-[4-(dimethylamino)butylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-[2-(dimethylamino)ethylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-(4-piperidin-1-ylbutylamino)-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one?

The canonical SMILES for 13-[4-(dimethylamino)butylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-[2-(dimethylamino)ethylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-(4-piperidin-1-ylbutylamino)-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one is CN(C)CCCCNc1ccc2ncn3c4ccc5[nH]ncc5c4c(=O)c1c23.CN(C)CCNc1ccc2ncn3c4ccc5[nH]ncc5c4c(=O)c1c23.O=c1c2c(NCCCCN3CCCCC3)ccc3ncn(c4ccc5[nH]ncc5c14)c32.

What is the InChIKey of 13-[4-(dimethylamino)butylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-[2-(dimethylamino)ethylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-(4-piperidin-1-ylbutylamino)-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one?

The InChIKey is WSHJUBCVCGSDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O.C21H22N6O.C19H18N6O/c31-24-21-16-14-27-28-17(16)8-9-20(21)30-15-26-19-7-6-18(22(24)23(19)30)25-10-2-5-13-29-11-3-1-4-12-29;1-26(2)10-4-3-9-22-15-5-6-16-20-19(15)21(28)18-13-11-24-25-14(13)7-8-17(18)27(20)12-23-16;1-24(2)8-7-20-13-3-4-14-18-17(13)19(26)16-11-9-22-23-12(11)5-6-15(16)25(18)10-21-14/h6-9,14-15,25H,1-5,10-13H2,(H,27,28);5-8,11-12,22H,3-4,9-10H2,1-2H3,(H,24,25);3-6,9-10,20H,7-8H2,1-2H3,(H,22,23).

What are the key properties of 13-[4-(dimethylamino)butylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-[2-(dimethylamino)ethylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-(4-piperidin-1-ylbutylamino)-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one?

13-[4-(dimethylamino)butylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-[2-(dimethylamino)ethylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-(4-piperidin-1-ylbutylamino)-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one has a molecular weight of 1135.35 g/mol, XLogP of 9.35, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-(dimethylamino)butylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-[2-(dimethylamino)ethylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-(4-piperidin-1-ylbutylamino)-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one is sourced from PubChem (CID 90877658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).