1-[5-[[(1R,12R)-7-tert-butyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]-2-methoxyphenyl]-N,N-dimethylmethanamine

C26H35N5O — CID 98131821

About 1-[5-[[(1R,12R)-7-tert-butyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]-2-methoxyphenyl]-N,N-dimethylmethanamine

1-[5-[[(1R,12R)-7-tert-butyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]-2-methoxyphenyl]-N,N-dimethylmethanamine (PubChem CID 98131821) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-[5-[[(1R,12R)-7-tert-butyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]-2-methoxyphenyl]-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[5-[[(1R,12R)-7-tert-butyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]-2-methoxyphenyl]-N,N-dimethylmethanamine
• PubChem CID: 98131821
• Molecular Formula: C26H35N5O
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.28
• IUPAC Name: 1-[5-[[(1R,12R)-7-tert-butyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]-2-methoxyphenyl]-N,N-dimethylmethanamine
• SMILES: COc1ccc(CN2[C@@H]3CC[C@@H]2c2cnc4cc(C(C)(C)C)nn4c2C3)cc1CN(C)C
• InChI: InChI=1S/C26H35N5O/c1-26(2,3)24-13-25-27-14-20-21-9-8-19(12-22(20)31(25)28-24)30(21)15-17-7-10-23(32-6)18(11-17)16-29(4)5/h7,10-11,13-14,19,21H,8-9,12,15-16H2,1-6H3/t19-,21-/m1/s1
• InChIKey: CCRRAMXRVQQWFX-TZIWHRDSSA-N
• XLogP: 4.36
• TPSA: 45.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.60
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(1R,12R)-7-tert-butyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]-2-methoxyphenyl]-N,N-dimethylmethanamine?

The IUPAC name of 1-[5-[[(1R,12R)-7-tert-butyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]-2-methoxyphenyl]-N,N-dimethylmethanamine (CID 98131821) is 1-[5-[[(1R,12R)-7-tert-butyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]-2-methoxyphenyl]-N,N-dimethylmethanamine.

What is the SMILES notation for 1-[5-[[(1R,12R)-7-tert-butyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]-2-methoxyphenyl]-N,N-dimethylmethanamine?

The canonical SMILES for 1-[5-[[(1R,12R)-7-tert-butyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]-2-methoxyphenyl]-N,N-dimethylmethanamine is COc1ccc(CN2[C@@H]3CC[C@@H]2c2cnc4cc(C(C)(C)C)nn4c2C3)cc1CN(C)C.

What is the InChIKey of 1-[5-[[(1R,12R)-7-tert-butyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]-2-methoxyphenyl]-N,N-dimethylmethanamine?

The InChIKey is CCRRAMXRVQQWFX-TZIWHRDSSA-N. The full InChI is InChI=1S/C26H35N5O/c1-26(2,3)24-13-25-27-14-20-21-9-8-19(12-22(20)31(25)28-24)30(21)15-17-7-10-23(32-6)18(11-17)16-29(4)5/h7,10-11,13-14,19,21H,8-9,12,15-16H2,1-6H3/t19-,21-/m1/s1.

What are the key properties of 1-[5-[[(1R,12R)-7-tert-butyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]-2-methoxyphenyl]-N,N-dimethylmethanamine?

1-[5-[[(1R,12R)-7-tert-butyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]-2-methoxyphenyl]-N,N-dimethylmethanamine has a molecular weight of 433.60 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[(1R,12R)-7-tert-butyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]-2-methoxyphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 98131821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).