17-(3-aminopropyl)-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(benzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(dibenzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one

C75H84N12O3 — CID 157142565

About 17-(3-aminopropyl)-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(benzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(dibenzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one

17-(3-aminopropyl)-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(benzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(dibenzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one (PubChem CID 157142565) has the molecular formula C75H84N12O3 and a molecular weight of 1201.58 g/mol. Its IUPAC name is 17-(3-aminopropyl)-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(benzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(dibenzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one.

Molecular Properties

• Compound Name: 17-(3-aminopropyl)-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(benzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(dibenzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one
• PubChem CID: 157142565
• Molecular Formula: C75H84N12O3
• Molecular Weight: 1201.58 g/mol
• Exact Mass: 1200.68
• IUPAC Name: 17-(3-aminopropyl)-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(benzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(dibenzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one
• SMILES: Cc1[nH]nc2c1c(=O)n(CCCN(Cc1ccccc1)Cc1ccccc1)c1cc3c(cc21)CCCC3.Cc1[nH]nc2c1c(=O)n(CCCN)c1cc3c(cc21)CCCC3.Cc1[nH]nc2c1c(=O)n(CCCNCc1ccccc1)c1cc3c(cc21)CCCC3
• InChI: InChI=1S/C32H34N4O.C25H28N4O.C18H22N4O/c1-23-30-31(34-33-23)28-19-26-15-8-9-16-27(26)20-29(28)36(32(30)37)18-10-17-35(21-24-11-4-2-5-12-24)22-25-13-6-3-7-14-25;1-17-23-24(28-27-17)21-14-19-10-5-6-11-20(19)15-22(21)29(25(23)30)13-7-12-26-16-18-8-3-2-4-9-18;1-11-16-17(21-20-11)14-9-12-5-2-3-6-13(12)10-15(14)22(18(16)23)8-4-7-19/h2-7,11-14,19-20H,8-10,15-18,21-22H2,1H3,(H,33,34);2-4,8-9,14-15,26H,5-7,10-13,16H2,1H3,(H,27,28);9-10H,2-8,19H2,1H3,(H,20,21)
• InChIKey: AKIVAIXONMDJBC-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 193.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.58
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(3-aminopropyl)-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(benzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(dibenzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one?

The IUPAC name of 17-(3-aminopropyl)-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(benzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(dibenzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one (CID 157142565) is 17-(3-aminopropyl)-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(benzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(dibenzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one.

What is the SMILES notation for 17-(3-aminopropyl)-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(benzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(dibenzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one?

The canonical SMILES for 17-(3-aminopropyl)-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(benzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(dibenzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one is Cc1[nH]nc2c1c(=O)n(CCCN(Cc1ccccc1)Cc1ccccc1)c1cc3c(cc21)CCCC3.Cc1[nH]nc2c1c(=O)n(CCCN)c1cc3c(cc21)CCCC3.Cc1[nH]nc2c1c(=O)n(CCCNCc1ccccc1)c1cc3c(cc21)CCCC3.

What is the InChIKey of 17-(3-aminopropyl)-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(benzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(dibenzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one?

The InChIKey is AKIVAIXONMDJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O.C25H28N4O.C18H22N4O/c1-23-30-31(34-33-23)28-19-26-15-8-9-16-27(26)20-29(28)36(32(30)37)18-10-17-35(21-24-11-4-2-5-12-24)22-25-13-6-3-7-14-25;1-17-23-24(28-27-17)21-14-19-10-5-6-11-20(19)15-22(21)29(25(23)30)13-7-12-26-16-18-8-3-2-4-9-18;1-11-16-17(21-20-11)14-9-12-5-2-3-6-13(12)10-15(14)22(18(16)23)8-4-7-19/h2-7,11-14,19-20H,8-10,15-18,21-22H2,1H3,(H,33,34);2-4,8-9,14-15,26H,5-7,10-13,16H2,1H3,(H,27,28);9-10H,2-8,19H2,1H3,(H,20,21).

What are the key properties of 17-(3-aminopropyl)-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(benzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(dibenzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one?

17-(3-aminopropyl)-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(benzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(dibenzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one has a molecular weight of 1201.58 g/mol, XLogP of 12.82, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(3-aminopropyl)-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(benzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one;17-[3-(dibenzylamino)propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one is sourced from PubChem (CID 157142565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).