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-(4-piperidin-1-ylbutan-2-ylamino)-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

C46H50N12O2 — CID 90895062

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-(4-piperidin-1-ylbutan-2-ylamino)-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-(4-piperidin-1-ylbutan-2-ylamino)-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 90895062) has the molecular formula C46H50N12O2 and a molecular weight of 802.99 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-(4-piperidin-1-ylbutan-2-ylamino)-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-(4-piperidin-1-ylbutan-2-ylamino)-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: 90895062
• Molecular Formula: C46H50N12O2
• Molecular Weight: 802.99 g/mol
• Exact Mass: 802.42
• 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-(4-piperidin-1-ylbutan-2-ylamino)-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: CC(CCN1CCCCC1)Nc1ccc2ncn3c4ccc5[nH]ncc5c4c(=O)c1c23.CCN(CC)CCCNc1ccc2ncn3c4ccc5[nH]ncc5c4c(=O)c1c23
• InChI: InChI=1S/C24H26N6O.C22H24N6O/c1-15(9-12-29-10-3-2-4-11-29)27-18-5-6-19-23-22(18)24(31)21-16-13-26-28-17(16)7-8-20(21)30(23)14-25-19;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/h5-8,13-15,27H,2-4,9-12H2,1H3,(H,26,28);6-9,12-13,23H,3-5,10-11H2,1-2H3,(H,25,26)
• InChIKey: CDTFCBKGSOJQDR-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 156.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.99
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-(4-piperidin-1-ylbutan-2-ylamino)-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-(4-piperidin-1-ylbutan-2-ylamino)-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 90895062) 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-(4-piperidin-1-ylbutan-2-ylamino)-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-(4-piperidin-1-ylbutan-2-ylamino)-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-(4-piperidin-1-ylbutan-2-ylamino)-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 CC(CCN1CCCCC1)Nc1ccc2ncn3c4ccc5[nH]ncc5c4c(=O)c1c23.CCN(CC)CCCNc1ccc2ncn3c4ccc5[nH]ncc5c4c(=O)c1c23.

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-(4-piperidin-1-ylbutan-2-ylamino)-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 CDTFCBKGSOJQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O.C22H24N6O/c1-15(9-12-29-10-3-2-4-11-29)27-18-5-6-19-23-22(18)24(31)21-16-13-26-28-17(16)7-8-20(21)30(23)14-25-19;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/h5-8,13-15,27H,2-4,9-12H2,1H3,(H,26,28);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-(4-piperidin-1-ylbutan-2-ylamino)-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-(4-piperidin-1-ylbutan-2-ylamino)-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 802.99 g/mol, XLogP of 7.45, 12 rotatable bonds, 4 hydrogen bond donors, and 12 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-(4-piperidin-1-ylbutan-2-ylamino)-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 90895062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).