3-amino-3-[4-(10-cyclopropyl-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-methylcyclobutan-1-ol

C30H29N5O — CID 58034698

About 3-amino-3-[4-(10-cyclopropyl-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-methylcyclobutan-1-ol

3-amino-3-[4-(10-cyclopropyl-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-methylcyclobutan-1-ol (PubChem CID 58034698) has the molecular formula C30H29N5O and a molecular weight of 475.60 g/mol. Its IUPAC name is 3-amino-3-[4-(10-cyclopropyl-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-methylcyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-amino-3-[4-(10-cyclopropyl-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-methylcyclobutan-1-ol
• PubChem CID: 58034698
• Molecular Formula: C30H29N5O
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.24
• IUPAC Name: 3-amino-3-[4-(10-cyclopropyl-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-methylcyclobutan-1-ol
• SMILES: Cc1cc2ncc3c(C4CC4)c(-c4ccccc4)c(-c4ccc(C5(N)CC(C)(O)C5)cc4)nc3n2n1
• InChI: InChI=1S/C30H29N5O/c1-18-14-24-32-15-23-25(20-8-9-20)26(19-6-4-3-5-7-19)27(33-28(23)35(24)34-18)21-10-12-22(13-11-21)30(31)16-29(2,36)17-30/h3-7,10-15,20,36H,8-9,16-17,31H2,1-2H3
• InChIKey: DJNRWXQBCHJBDJ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 89.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-(10-cyclopropyl-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-methylcyclobutan-1-ol?

The IUPAC name of 3-amino-3-[4-(10-cyclopropyl-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-methylcyclobutan-1-ol (CID 58034698) is 3-amino-3-[4-(10-cyclopropyl-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-methylcyclobutan-1-ol.

What is the SMILES notation for 3-amino-3-[4-(10-cyclopropyl-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-methylcyclobutan-1-ol?

The canonical SMILES for 3-amino-3-[4-(10-cyclopropyl-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-methylcyclobutan-1-ol is Cc1cc2ncc3c(C4CC4)c(-c4ccccc4)c(-c4ccc(C5(N)CC(C)(O)C5)cc4)nc3n2n1.

What is the InChIKey of 3-amino-3-[4-(10-cyclopropyl-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-methylcyclobutan-1-ol?

The InChIKey is DJNRWXQBCHJBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O/c1-18-14-24-32-15-23-25(20-8-9-20)26(19-6-4-3-5-7-19)27(33-28(23)35(24)34-18)21-10-12-22(13-11-21)30(31)16-29(2,36)17-30/h3-7,10-15,20,36H,8-9,16-17,31H2,1-2H3.

What are the key properties of 3-amino-3-[4-(10-cyclopropyl-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-methylcyclobutan-1-ol?

3-amino-3-[4-(10-cyclopropyl-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-methylcyclobutan-1-ol has a molecular weight of 475.60 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-3-[4-(10-cyclopropyl-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 58034698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).