N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(cyclopropylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(pyridin-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C103H113ClN26O2S6 — CID 158989606

About N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(cyclopropylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(pyridin-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(cyclopropylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(pyridin-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 158989606) has the molecular formula C103H113ClN26O2S6 and a molecular weight of 1975.07 g/mol. Its IUPAC name is N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(cyclopropylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(pyridin-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

• Compound Name: N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(cyclopropylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(pyridin-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
• PubChem CID: 158989606
• Molecular Formula: C103H113ClN26O2S6
• Molecular Weight: 1975.07 g/mol
• Exact Mass: 1972.76
• IUPAC Name: N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(cyclopropylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(pyridin-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
• SMILES: COc1ccc(Cn2nc(N)c3sc4nc(C)c(Cl)c(C)c4c32)cc1.Cc1cc(C)c2c(n1)sc1c(NC3CCN(C(C)C)CC3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3ccc(C)o3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3ccccc3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3ccccn3)nn(C)c12.Cc1ccnc2sc3c(NCC4CC4)nn(C)c3c12
• InChI: InChI=1S/C19H27N5S.C18H17ClN4OS.C18H18N4S.C17H17N5S.C17H18N4OS.C14H16N4S/c1-11(2)24-8-6-14(7-9-24)21-18-17-16(23(5)22-18)15-12(3)10-13(4)20-19(15)25-17;1-9-13-15-16(25-18(13)21-10(2)14(9)19)17(20)22-23(15)8-11-4-6-12(24-3)7-5-11;1-11-9-12(2)20-18-14(11)15-16(23-18)17(21-22(15)3)19-10-13-7-5-4-6-8-13;1-10-8-11(2)20-17-13(10)14-15(23-17)16(21-22(14)3)19-9-12-6-4-5-7-18-12;1-9-7-10(2)19-17-13(9)14-15(23-17)16(20-21(14)4)18-8-12-6-5-11(3)22-12;1-8-5-6-15-14-10(8)11-12(19-14)13(17-18(11)2)16-7-9-3-4-9/h10-11,14H,6-9H2,1-5H3,(H,21,22);4-7H,8H2,1-3H3,(H2,20,22);4-9H,10H2,1-3H3,(H,19,21);4-8H,9H2,1-3H3,(H,19,21);5-7H,8H2,1-4H3,(H,18,20);5-6,9H,3-4,7H2,1-2H3,(H,16,17)
• InChIKey: JPZOHUQUJMSEEA-UHFFFAOYSA-N
• XLogP: 24.49
• TPSA: 308.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 18
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1975.07
LogP ≤ 5	24.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(cyclopropylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(pyridin-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?

The IUPAC name of N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(cyclopropylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(pyridin-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 158989606) is N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(cyclopropylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(pyridin-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

What is the SMILES notation for N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(cyclopropylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(pyridin-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?

The canonical SMILES for N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(cyclopropylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(pyridin-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is COc1ccc(Cn2nc(N)c3sc4nc(C)c(Cl)c(C)c4c32)cc1.Cc1cc(C)c2c(n1)sc1c(NC3CCN(C(C)C)CC3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3ccc(C)o3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3ccccc3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3ccccn3)nn(C)c12.Cc1ccnc2sc3c(NCC4CC4)nn(C)c3c12.

What is the InChIKey of N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(cyclopropylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(pyridin-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?

The InChIKey is JPZOHUQUJMSEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5S.C18H17ClN4OS.C18H18N4S.C17H17N5S.C17H18N4OS.C14H16N4S/c1-11(2)24-8-6-14(7-9-24)21-18-17-16(23(5)22-18)15-12(3)10-13(4)20-19(15)25-17;1-9-13-15-16(25-18(13)21-10(2)14(9)19)17(20)22-23(15)8-11-4-6-12(24-3)7-5-11;1-11-9-12(2)20-18-14(11)15-16(23-18)17(21-22(15)3)19-10-13-7-5-4-6-8-13;1-10-8-11(2)20-17-13(10)14-15(23-17)16(21-22(14)3)19-9-12-6-4-5-7-18-12;1-9-7-10(2)19-17-13(9)14-15(23-17)16(20-21(14)4)18-8-12-6-5-11(3)22-12;1-8-5-6-15-14-10(8)11-12(19-14)13(17-18(11)2)16-7-9-3-4-9/h10-11,14H,6-9H2,1-5H3,(H,21,22);4-7H,8H2,1-3H3,(H2,20,22);4-9H,10H2,1-3H3,(H,19,21);4-8H,9H2,1-3H3,(H,19,21);5-7H,8H2,1-4H3,(H,18,20);5-6,9H,3-4,7H2,1-2H3,(H,16,17).

What are the key properties of N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(cyclopropylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(pyridin-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?

N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(cyclopropylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(pyridin-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 1975.07 g/mol, XLogP of 24.49, 18 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(cyclopropylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(pyridin-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 158989606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).