13-[3-(diethylamino)propylamino]-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-[3-(4-methylpiperazin-1-yl)propylamino]-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-(3-piperidin-1-ylpropylamino)-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

C68H73N19O3 — CID 91376156

About 13-[3-(diethylamino)propylamino]-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-[3-(4-methylpiperazin-1-yl)propylamino]-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-(3-piperidin-1-ylpropylamino)-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-[3-(diethylamino)propylamino]-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-[3-(4-methylpiperazin-1-yl)propylamino]-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-(3-piperidin-1-ylpropylamino)-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 91376156) has the molecular formula C68H73N19O3 and a molecular weight of 1204.46 g/mol. Its IUPAC name is 13-[3-(diethylamino)propylamino]-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-[3-(4-methylpiperazin-1-yl)propylamino]-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-(3-piperidin-1-ylpropylamino)-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-[3-(diethylamino)propylamino]-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-[3-(4-methylpiperazin-1-yl)propylamino]-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-(3-piperidin-1-ylpropylamino)-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: 91376156
• Molecular Formula: C68H73N19O3
• Molecular Weight: 1204.46 g/mol
• Exact Mass: 1203.61
• IUPAC Name: 13-[3-(diethylamino)propylamino]-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-[3-(4-methylpiperazin-1-yl)propylamino]-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-(3-piperidin-1-ylpropylamino)-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: CCN(CC)CCCNc1ccc2ncn3c4ccc5[nH]ncc5c4c(=O)c1c23.CN1CCN(CCCNc2ccc3ncn4c5ccc6[nH]ncc6c5c(=O)c2c34)CC1.O=c1c2c(NCCCN3CCCCC3)ccc3ncn(c4ccc5[nH]ncc5c14)c32
• InChI: InChI=1S/C23H25N7O.C23H24N6O.C22H24N6O/c1-28-9-11-29(12-10-28)8-2-7-24-17-3-4-18-22-21(17)23(31)20-15-13-26-27-16(15)5-6-19(20)30(22)14-25-18;30-23-20-15-13-26-27-16(15)7-8-19(20)29-14-25-18-6-5-17(21(23)22(18)29)24-9-4-12-28-10-2-1-3-11-28;1-3-27(4-2)11-5-10-23-16-6-7-17-21-20(16)22(29)19-14-12-25-26-15(14)8-9-18(19)28(21)13-24-17/h3-6,13-14,24H,2,7-12H2,1H3,(H,26,27);5-8,13-14,24H,1-4,9-12H2,(H,26,27);6-9,12-13,23H,3-5,10-11H2,1-2H3,(H,25,26)
• InChIKey: JAIUMTWHJQNWOD-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 238.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1204.46
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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-[3-(diethylamino)propylamino]-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-[3-(4-methylpiperazin-1-yl)propylamino]-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-(3-piperidin-1-ylpropylamino)-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-[3-(diethylamino)propylamino]-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-[3-(4-methylpiperazin-1-yl)propylamino]-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-(3-piperidin-1-ylpropylamino)-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 91376156) is 13-[3-(diethylamino)propylamino]-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-[3-(4-methylpiperazin-1-yl)propylamino]-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-(3-piperidin-1-ylpropylamino)-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-[3-(diethylamino)propylamino]-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-[3-(4-methylpiperazin-1-yl)propylamino]-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-(3-piperidin-1-ylpropylamino)-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-[3-(diethylamino)propylamino]-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-[3-(4-methylpiperazin-1-yl)propylamino]-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-(3-piperidin-1-ylpropylamino)-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 CCN(CC)CCCNc1ccc2ncn3c4ccc5[nH]ncc5c4c(=O)c1c23.CN1CCN(CCCNc2ccc3ncn4c5ccc6[nH]ncc6c5c(=O)c2c34)CC1.O=c1c2c(NCCCN3CCCCC3)ccc3ncn(c4ccc5[nH]ncc5c14)c32.

What is the InChIKey of 13-[3-(diethylamino)propylamino]-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-[3-(4-methylpiperazin-1-yl)propylamino]-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-(3-piperidin-1-ylpropylamino)-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 JAIUMTWHJQNWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O.C23H24N6O.C22H24N6O/c1-28-9-11-29(12-10-28)8-2-7-24-17-3-4-18-22-21(17)23(31)20-15-13-26-27-16(15)5-6-19(20)30(22)14-25-18;30-23-20-15-13-26-27-16(15)7-8-19(20)29-14-25-18-6-5-17(21(23)22(18)29)24-9-4-12-28-10-2-1-3-11-28;1-3-27(4-2)11-5-10-23-16-6-7-17-21-20(16)22(29)19-14-12-25-26-15(14)8-9-18(19)28(21)13-24-17/h3-6,13-14,24H,2,7-12H2,1H3,(H,26,27);5-8,13-14,24H,1-4,9-12H2,(H,26,27);6-9,12-13,23H,3-5,10-11H2,1-2H3,(H,25,26).

What are the key properties of 13-[3-(diethylamino)propylamino]-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-[3-(4-methylpiperazin-1-yl)propylamino]-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-(3-piperidin-1-ylpropylamino)-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-[3-(diethylamino)propylamino]-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-[3-(4-methylpiperazin-1-yl)propylamino]-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-(3-piperidin-1-ylpropylamino)-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 1204.46 g/mol, XLogP of 9.43, 17 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[3-(diethylamino)propylamino]-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-[3-(4-methylpiperazin-1-yl)propylamino]-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-(3-piperidin-1-ylpropylamino)-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 91376156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).