N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-N-methylacetamide;trihydrochloride

C33H33Cl3N6O — CID 67503809

About N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-N-methylacetamide;trihydrochloride

N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-N-methylacetamide;trihydrochloride (PubChem CID 67503809) has the molecular formula C33H33Cl3N6O and a molecular weight of 636.03 g/mol. Its IUPAC name is N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-N-methylacetamide;trihydrochloride.

Molecular Properties

• Compound Name: N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-N-methylacetamide;trihydrochloride
• PubChem CID: 67503809
• Molecular Formula: C33H33Cl3N6O
• Molecular Weight: 636.03 g/mol
• Exact Mass: 634.18
• IUPAC Name: N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-N-methylacetamide;trihydrochloride
• SMILES: CC(=O)N(C)c1ccc(-c2nc3n(c2-c2ccc(C4(N)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cc1.Cl.Cl.Cl
• InChI: InChI=1S/C33H30N6O.3ClH/c1-21(40)38(2)25-16-12-22(13-17-25)29-30(23-10-14-24(15-11-23)33(34)18-6-19-33)39-28-9-5-20-35-31(28)36-27-8-4-3-7-26(27)32(39)37-29;;;/h3-5,7-17,20H,6,18-19,34H2,1-2H3,(H,35,36);3*1H
• InChIKey: YHWDTOOZHYBQFE-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 89.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.03
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-N-methylacetamide;trihydrochloride?

The IUPAC name of N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-N-methylacetamide;trihydrochloride (CID 67503809) is N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-N-methylacetamide;trihydrochloride.

What is the SMILES notation for N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-N-methylacetamide;trihydrochloride?

The canonical SMILES for N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-N-methylacetamide;trihydrochloride is CC(=O)N(C)c1ccc(-c2nc3n(c2-c2ccc(C4(N)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cc1.Cl.Cl.Cl.

What is the InChIKey of N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-N-methylacetamide;trihydrochloride?

The InChIKey is YHWDTOOZHYBQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O.3ClH/c1-21(40)38(2)25-16-12-22(13-17-25)29-30(23-10-14-24(15-11-23)33(34)18-6-19-33)39-28-9-5-20-35-31(28)36-27-8-4-3-7-26(27)32(39)37-29;;;/h3-5,7-17,20H,6,18-19,34H2,1-2H3,(H,35,36);3*1H.

What are the key properties of N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-N-methylacetamide;trihydrochloride?

N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-N-methylacetamide;trihydrochloride has a molecular weight of 636.03 g/mol, XLogP of 7.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-N-methylacetamide;trihydrochloride is sourced from PubChem (CID 67503809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).