10-[2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;4-(furan-2-yl)-10-[2-(7-methoxy-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C54H56N16O5 — CID 91558968

About 10-[2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;4-(furan-2-yl)-10-[2-(7-methoxy-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

10-[2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;4-(furan-2-yl)-10-[2-(7-methoxy-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 91558968) has the molecular formula C54H56N16O5 and a molecular weight of 1009.15 g/mol. Its IUPAC name is 10-[2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;4-(furan-2-yl)-10-[2-(7-methoxy-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

• Compound Name: 10-[2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;4-(furan-2-yl)-10-[2-(7-methoxy-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
• PubChem CID: 91558968
• Molecular Formula: C54H56N16O5
• Molecular Weight: 1009.15 g/mol
• Exact Mass: 1008.46
• IUPAC Name: 10-[2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;4-(furan-2-yl)-10-[2-(7-methoxy-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
• SMILES: COc1cc2c(cc1C)CC(C)N(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)C2.COc1cc2c(cc1OC)C(Cc1ccccc1)N(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)CC2
• InChI: InChI=1S/C30H30N8O3.C24H26N8O2/c1-39-25-16-20-10-11-36(23(21(20)17-26(25)40-2)15-19-7-4-3-5-8-19)12-13-37-28-22(18-32-37)29-33-27(24-9-6-14-41-24)35-38(29)30(31)34-28;1-14-9-16-10-15(2)30(13-17(16)11-20(14)33-3)6-7-31-22-18(12-26-31)23-27-21(19-5-4-8-34-19)29-32(23)24(25)28-22/h3-9,14,16-18,23H,10-13,15H2,1-2H3,(H2,31,34);4-5,8-9,11-12,15H,6-7,10,13H2,1-3H3,(H2,25,28)
• InChIKey: YGHGIKUJNKITPE-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 234.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.15
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 10-[2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;4-(furan-2-yl)-10-[2-(7-methoxy-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The IUPAC name of 10-[2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;4-(furan-2-yl)-10-[2-(7-methoxy-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 91558968) is 10-[2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;4-(furan-2-yl)-10-[2-(7-methoxy-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

What is the SMILES notation for 10-[2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;4-(furan-2-yl)-10-[2-(7-methoxy-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The canonical SMILES for 10-[2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;4-(furan-2-yl)-10-[2-(7-methoxy-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is COc1cc2c(cc1C)CC(C)N(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)C2.COc1cc2c(cc1OC)C(Cc1ccccc1)N(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)CC2.

What is the InChIKey of 10-[2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;4-(furan-2-yl)-10-[2-(7-methoxy-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The InChIKey is YGHGIKUJNKITPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O3.C24H26N8O2/c1-39-25-16-20-10-11-36(23(21(20)17-26(25)40-2)15-19-7-4-3-5-8-19)12-13-37-28-22(18-32-37)29-33-27(24-9-6-14-41-24)35-38(29)30(31)34-28;1-14-9-16-10-15(2)30(13-17(16)11-20(14)33-3)6-7-31-22-18(12-26-31)23-27-21(19-5-4-8-34-19)29-32(23)24(25)28-22/h3-9,14,16-18,23H,10-13,15H2,1-2H3,(H2,31,34);4-5,8-9,11-12,15H,6-7,10,13H2,1-3H3,(H2,25,28).

What are the key properties of 10-[2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;4-(furan-2-yl)-10-[2-(7-methoxy-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

10-[2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;4-(furan-2-yl)-10-[2-(7-methoxy-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 1009.15 g/mol, XLogP of 7.26, 13 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;4-(furan-2-yl)-10-[2-(7-methoxy-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 91558968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).