3-amino-1-methyl-3-[4-(4-methyl-11-pyridin-4-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol

C26H24N6O — CID 58034438

About 3-amino-1-methyl-3-[4-(4-methyl-11-pyridin-4-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol

3-amino-1-methyl-3-[4-(4-methyl-11-pyridin-4-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol (PubChem CID 58034438) has the molecular formula C26H24N6O and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-amino-1-methyl-3-[4-(4-methyl-11-pyridin-4-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-amino-1-methyl-3-[4-(4-methyl-11-pyridin-4-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol
• PubChem CID: 58034438
• Molecular Formula: C26H24N6O
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.20
• IUPAC Name: 3-amino-1-methyl-3-[4-(4-methyl-11-pyridin-4-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol
• SMILES: Cc1cc2ncc3cc(-c4ccncc4)c(-c4ccc(C5(N)CC(C)(O)C5)cc4)nc3n2n1
• InChI: InChI=1S/C26H24N6O/c1-16-11-22-29-13-19-12-21(17-7-9-28-10-8-17)23(30-24(19)32(22)31-16)18-3-5-20(6-4-18)26(27)14-25(2,33)15-26/h3-13,33H,14-15,27H2,1-2H3
• InChIKey: WSJHDKHJVAVUSX-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 102.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-3-[4-(4-methyl-11-pyridin-4-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol?

The IUPAC name of 3-amino-1-methyl-3-[4-(4-methyl-11-pyridin-4-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol (CID 58034438) is 3-amino-1-methyl-3-[4-(4-methyl-11-pyridin-4-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol.

What is the SMILES notation for 3-amino-1-methyl-3-[4-(4-methyl-11-pyridin-4-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol?

The canonical SMILES for 3-amino-1-methyl-3-[4-(4-methyl-11-pyridin-4-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol is Cc1cc2ncc3cc(-c4ccncc4)c(-c4ccc(C5(N)CC(C)(O)C5)cc4)nc3n2n1.

What is the InChIKey of 3-amino-1-methyl-3-[4-(4-methyl-11-pyridin-4-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol?

The InChIKey is WSJHDKHJVAVUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O/c1-16-11-22-29-13-19-12-21(17-7-9-28-10-8-17)23(30-24(19)32(22)31-16)18-3-5-20(6-4-18)26(27)14-25(2,33)15-26/h3-13,33H,14-15,27H2,1-2H3.

What are the key properties of 3-amino-1-methyl-3-[4-(4-methyl-11-pyridin-4-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol?

3-amino-1-methyl-3-[4-(4-methyl-11-pyridin-4-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol has a molecular weight of 436.52 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-methyl-3-[4-(4-methyl-11-pyridin-4-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol is sourced from PubChem (CID 58034438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).