N-[(2-chlorophenyl)methyl]-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-[(4-methoxyphenyl)methyl]-N-[2-(5-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-[(4-methoxyphenyl)methyl]-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine

C95H104ClN27O4 — CID 159287541

About N-[(2-chlorophenyl)methyl]-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-[(4-methoxyphenyl)methyl]-N-[2-(5-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-[(4-methoxyphenyl)methyl]-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine

N-[(2-chlorophenyl)methyl]-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-[(4-methoxyphenyl)methyl]-N-[2-(5-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-[(4-methoxyphenyl)methyl]-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine (PubChem CID 159287541) has the molecular formula C95H104ClN27O4 and a molecular weight of 1723.51 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-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-[(4-methoxyphenyl)methyl]-N-[2-(5-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-[(4-methoxyphenyl)methyl]-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-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-[(4-methoxyphenyl)methyl]-N-[2-(5-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-[(4-methoxyphenyl)methyl]-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
• PubChem CID: 159287541
• Molecular Formula: C95H104ClN27O4
• Molecular Weight: 1723.51 g/mol
• Exact Mass: 1721.85
• IUPAC Name: N-[(2-chlorophenyl)methyl]-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-[(4-methoxyphenyl)methyl]-N-[2-(5-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-[(4-methoxyphenyl)methyl]-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
• SMILES: COc1ccc(CN2CCc3[nH]nc4nc(N5CCN(c6ccccc6)CC5)nc2c34)cc1.COc1ccc(CN2CCc3[nH]nc4nc(NCCN5CCCCC5)nc2c34)cc1.COc1ccc(CN2CCc3[nH]nc4nc(NCCc5c[nH]c6ccc(C)cc56)nc2c34)cc1.COc1ccc(CN2CCc3[nH]nc4nc(NCc5ccccc5Cl)nc2c34)cc1
• InChI: InChI=1S/C26H27N7O.C25H27N7O.C22H21ClN6O.C22H29N7O/c1-16-3-8-21-20(13-16)18(14-28-21)9-11-27-26-29-24-23-22(31-32-24)10-12-33(25(23)30-26)15-17-4-6-19(34-2)7-5-17;1-33-20-9-7-18(8-10-20)17-32-12-11-21-22-23(29-28-21)26-25(27-24(22)32)31-15-13-30(14-16-31)19-5-3-2-4-6-19;1-30-16-8-6-14(7-9-16)13-29-11-10-18-19-20(28-27-18)25-22(26-21(19)29)24-12-15-4-2-3-5-17(15)23;1-30-17-7-5-16(6-8-17)15-29-13-9-18-19-20(27-26-18)24-22(25-21(19)29)23-10-14-28-11-3-2-4-12-28/h3-8,13-14,28H,9-12,15H2,1-2H3,(H2,27,29,30,31,32);2-10H,11-17H2,1H3,(H,26,27,28,29);2-9H,10-13H2,1H3,(H2,24,25,26,27,28);5-8H,2-4,9-15H2,1H3,(H2,23,24,25,26,27)
• InChIKey: KZRWZCBHJHJLEO-UHFFFAOYSA-N
• XLogP: 14.63
• TPSA: 329.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1723.51
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-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-[(4-methoxyphenyl)methyl]-N-[2-(5-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-[(4-methoxyphenyl)methyl]-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?

The IUPAC name of N-[(2-chlorophenyl)methyl]-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-[(4-methoxyphenyl)methyl]-N-[2-(5-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-[(4-methoxyphenyl)methyl]-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine (CID 159287541) is N-[(2-chlorophenyl)methyl]-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-[(4-methoxyphenyl)methyl]-N-[2-(5-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-[(4-methoxyphenyl)methyl]-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)-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 N-[(2-chlorophenyl)methyl]-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-[(4-methoxyphenyl)methyl]-N-[2-(5-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-[(4-methoxyphenyl)methyl]-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-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-[(4-methoxyphenyl)methyl]-N-[2-(5-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-[(4-methoxyphenyl)methyl]-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine is COc1ccc(CN2CCc3[nH]nc4nc(N5CCN(c6ccccc6)CC5)nc2c34)cc1.COc1ccc(CN2CCc3[nH]nc4nc(NCCN5CCCCC5)nc2c34)cc1.COc1ccc(CN2CCc3[nH]nc4nc(NCCc5c[nH]c6ccc(C)cc56)nc2c34)cc1.COc1ccc(CN2CCc3[nH]nc4nc(NCc5ccccc5Cl)nc2c34)cc1.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-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-[(4-methoxyphenyl)methyl]-N-[2-(5-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-[(4-methoxyphenyl)methyl]-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?

The InChIKey is KZRWZCBHJHJLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O.C25H27N7O.C22H21ClN6O.C22H29N7O/c1-16-3-8-21-20(13-16)18(14-28-21)9-11-27-26-29-24-23-22(31-32-24)10-12-33(25(23)30-26)15-17-4-6-19(34-2)7-5-17;1-33-20-9-7-18(8-10-20)17-32-12-11-21-22-23(29-28-21)26-25(27-24(22)32)31-15-13-30(14-16-31)19-5-3-2-4-6-19;1-30-16-8-6-14(7-9-16)13-29-11-10-18-19-20(28-27-18)25-22(26-21(19)29)24-12-15-4-2-3-5-17(15)23;1-30-17-7-5-16(6-8-17)15-29-13-9-18-19-20(27-26-18)24-22(25-21(19)29)23-10-14-28-11-3-2-4-12-28/h3-8,13-14,28H,9-12,15H2,1-2H3,(H2,27,29,30,31,32);2-10H,11-17H2,1H3,(H,26,27,28,29);2-9H,10-13H2,1H3,(H2,24,25,26,27,28);5-8H,2-4,9-15H2,1H3,(H2,23,24,25,26,27).

What are the key properties of N-[(2-chlorophenyl)methyl]-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-[(4-methoxyphenyl)methyl]-N-[2-(5-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-[(4-methoxyphenyl)methyl]-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?

N-[(2-chlorophenyl)methyl]-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-[(4-methoxyphenyl)methyl]-N-[2-(5-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-[(4-methoxyphenyl)methyl]-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)-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 1723.51 g/mol, XLogP of 14.63, 25 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-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-[(4-methoxyphenyl)methyl]-N-[2-(5-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-[(4-methoxyphenyl)methyl]-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)-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 159287541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).