4-[3-[1-[(3-methoxyphenyl)methylamino]ethyl]phenyl]-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

C25H26N6OS — CID 58801471

About 4-[3-[1-[(3-methoxyphenyl)methylamino]ethyl]phenyl]-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

4-[3-[1-[(3-methoxyphenyl)methylamino]ethyl]phenyl]-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (PubChem CID 58801471) has the molecular formula C25H26N6OS and a molecular weight of 458.59 g/mol. Its IUPAC name is 4-[3-[1-[(3-methoxyphenyl)methylamino]ethyl]phenyl]-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.

Molecular Properties

• Compound Name: 4-[3-[1-[(3-methoxyphenyl)methylamino]ethyl]phenyl]-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
• PubChem CID: 58801471
• Molecular Formula: C25H26N6OS
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.19
• IUPAC Name: 4-[3-[1-[(3-methoxyphenyl)methylamino]ethyl]phenyl]-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
• SMILES: CNc1nc2sc(-c3cccc(C(C)NCc4cccc(OC)c4)c3)nc2c2c1ncn2C
• InChI: InChI=1S/C25H26N6OS/c1-15(27-13-16-7-5-10-19(11-16)32-4)17-8-6-9-18(12-17)24-29-21-22-20(28-14-31(22)3)23(26-2)30-25(21)33-24/h5-12,14-15,27H,13H2,1-4H3,(H,26,30)
• InChIKey: VIQDRGJJEZYGQI-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 76.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[(3-methoxyphenyl)methylamino]ethyl]phenyl]-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?

The IUPAC name of 4-[3-[1-[(3-methoxyphenyl)methylamino]ethyl]phenyl]-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (CID 58801471) is 4-[3-[1-[(3-methoxyphenyl)methylamino]ethyl]phenyl]-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.

What is the SMILES notation for 4-[3-[1-[(3-methoxyphenyl)methylamino]ethyl]phenyl]-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?

The canonical SMILES for 4-[3-[1-[(3-methoxyphenyl)methylamino]ethyl]phenyl]-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is CNc1nc2sc(-c3cccc(C(C)NCc4cccc(OC)c4)c3)nc2c2c1ncn2C.

What is the InChIKey of 4-[3-[1-[(3-methoxyphenyl)methylamino]ethyl]phenyl]-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?

The InChIKey is VIQDRGJJEZYGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6OS/c1-15(27-13-16-7-5-10-19(11-16)32-4)17-8-6-9-18(12-17)24-29-21-22-20(28-14-31(22)3)23(26-2)30-25(21)33-24/h5-12,14-15,27H,13H2,1-4H3,(H,26,30).

What are the key properties of 4-[3-[1-[(3-methoxyphenyl)methylamino]ethyl]phenyl]-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?

4-[3-[1-[(3-methoxyphenyl)methylamino]ethyl]phenyl]-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine has a molecular weight of 458.59 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[(3-methoxyphenyl)methylamino]ethyl]phenyl]-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is sourced from PubChem (CID 58801471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).