9-benzyl-N-butyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(4-chloro-3-methylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;N-benzyl-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-(3-piperidin-1-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine

C110H121ClN32O — CID 160569495

About 9-benzyl-N-butyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(4-chloro-3-methylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;N-benzyl-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-(3-piperidin-1-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine

9-benzyl-N-butyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(4-chloro-3-methylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;N-benzyl-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-(3-piperidin-1-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine (PubChem CID 160569495) has the molecular formula C110H121ClN32O and a molecular weight of 1942.85 g/mol. Its IUPAC name is 9-benzyl-N-butyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(4-chloro-3-methylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;N-benzyl-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-(3-piperidin-1-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine.

Molecular Properties

• Compound Name: 9-benzyl-N-butyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(4-chloro-3-methylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;N-benzyl-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-(3-piperidin-1-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
• PubChem CID: 160569495
• Molecular Formula: C110H121ClN32O
• Molecular Weight: 1942.85 g/mol
• Exact Mass: 1941.01
• IUPAC Name: 9-benzyl-N-butyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(4-chloro-3-methylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;N-benzyl-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-(3-piperidin-1-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
• SMILES: CCCCNc1nc2c3c([nH]nc3n1)CCN2Cc1ccccc1.COc1ccc(CN2CCc3[nH]nc4nc(NCc5ccccc5)nc2c34)cc1.Cc1cc(CCNc2nc3c4c([nH]nc4n2)CCN3Cc2ccccc2)ccc1Cl.Cc1cccc2c(CCNc3nc4c5c([nH]nc5n3)CCN4Cc3ccccc3)c[nH]c12.c1ccc(CN2CCc3[nH]nc4nc(NCCCN5CCCCC5)nc2c34)cc1
• InChI: InChI=1S/C25H25N7.C23H23ClN6.C22H29N7.C22H22N6O.C18H22N6/c1-16-6-5-9-19-18(14-27-22(16)19)10-12-26-25-28-23-21-20(30-31-23)11-13-32(24(21)29-25)15-17-7-3-2-4-8-17;1-15-13-16(7-8-18(15)24)9-11-25-23-26-21-20-19(28-29-21)10-12-30(22(20)27-23)14-17-5-3-2-4-6-17;1-3-8-17(9-4-1)16-29-15-10-18-19-20(27-26-18)24-22(25-21(19)29)23-11-7-14-28-12-5-2-6-13-28;1-29-17-9-7-16(8-10-17)14-28-12-11-18-19-20(27-26-18)24-22(25-21(19)28)23-13-15-5-3-2-4-6-15;1-2-3-10-19-18-20-16-15-14(22-23-16)9-11-24(17(15)21-18)12-13-7-5-4-6-8-13/h2-9,14,27H,10-13,15H2,1H3,(H2,26,28,29,30,31);2-8,13H,9-12,14H2,1H3,(H2,25,26,27,28,29);1,3-4,8-9H,2,5-7,10-16H2,(H2,23,24,25,26,27);2-10H,11-14H2,1H3,(H2,23,24,25,26,27);4-8H,2-3,9-12H2,1H3,(H2,19,20,21,22,23)
• InChIKey: RAJAJPLJOLBBME-UHFFFAOYSA-N
• XLogP: 18.76
• TPSA: 376.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1942.85
LogP ≤ 5	18.76
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-N-butyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(4-chloro-3-methylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;N-benzyl-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-(3-piperidin-1-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?

The IUPAC name of 9-benzyl-N-butyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(4-chloro-3-methylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;N-benzyl-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-(3-piperidin-1-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine (CID 160569495) is 9-benzyl-N-butyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(4-chloro-3-methylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;N-benzyl-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-(3-piperidin-1-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine.

What is the SMILES notation for 9-benzyl-N-butyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(4-chloro-3-methylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;N-benzyl-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-(3-piperidin-1-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?

The canonical SMILES for 9-benzyl-N-butyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(4-chloro-3-methylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;N-benzyl-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-(3-piperidin-1-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine is CCCCNc1nc2c3c([nH]nc3n1)CCN2Cc1ccccc1.COc1ccc(CN2CCc3[nH]nc4nc(NCc5ccccc5)nc2c34)cc1.Cc1cc(CCNc2nc3c4c([nH]nc4n2)CCN3Cc2ccccc2)ccc1Cl.Cc1cccc2c(CCNc3nc4c5c([nH]nc5n3)CCN4Cc3ccccc3)c[nH]c12.c1ccc(CN2CCc3[nH]nc4nc(NCCCN5CCCCC5)nc2c34)cc1.

What is the InChIKey of 9-benzyl-N-butyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(4-chloro-3-methylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;N-benzyl-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-(3-piperidin-1-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?

The InChIKey is RAJAJPLJOLBBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7.C23H23ClN6.C22H29N7.C22H22N6O.C18H22N6/c1-16-6-5-9-19-18(14-27-22(16)19)10-12-26-25-28-23-21-20(30-31-23)11-13-32(24(21)29-25)15-17-7-3-2-4-8-17;1-15-13-16(7-8-18(15)24)9-11-25-23-26-21-20-19(28-29-21)10-12-30(22(20)27-23)14-17-5-3-2-4-6-17;1-3-8-17(9-4-1)16-29-15-10-18-19-20(27-26-18)24-22(25-21(19)29)23-11-7-14-28-12-5-2-6-13-28;1-29-17-9-7-16(8-10-17)14-28-12-11-18-19-20(27-26-18)24-22(25-21(19)28)23-13-15-5-3-2-4-6-15;1-2-3-10-19-18-20-16-15-14(22-23-16)9-11-24(17(15)21-18)12-13-7-5-4-6-8-13/h2-9,14,27H,10-13,15H2,1H3,(H2,26,28,29,30,31);2-8,13H,9-12,14H2,1H3,(H2,25,26,27,28,29);1,3-4,8-9H,2,5-7,10-16H2,(H2,23,24,25,26,27);2-10H,11-14H2,1H3,(H2,23,24,25,26,27);4-8H,2-3,9-12H2,1H3,(H2,19,20,21,22,23).

What are the key properties of 9-benzyl-N-butyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(4-chloro-3-methylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;N-benzyl-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-(3-piperidin-1-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?

9-benzyl-N-butyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(4-chloro-3-methylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;N-benzyl-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-(3-piperidin-1-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine has a molecular weight of 1942.85 g/mol, XLogP of 18.76, 31 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzyl-N-butyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(4-chloro-3-methylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;N-benzyl-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine;9-benzyl-N-(3-piperidin-1-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine is sourced from PubChem (CID 160569495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).