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]acetamide;tert-butyl N-[1-[4-[4-(4-acetamidophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;hydrochloride

C69H65ClN12O4 — CID 157387834

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]acetamide;tert-butyl N-[1-[4-[4-(4-acetamidophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;hydrochloride

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]acetamide;tert-butyl N-[1-[4-[4-(4-acetamidophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;hydrochloride (PubChem CID 157387834) has the molecular formula C69H65ClN12O4 and a molecular weight of 1161.81 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]acetamide;tert-butyl N-[1-[4-[4-(4-acetamidophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;hydrochloride.

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]acetamide;tert-butyl N-[1-[4-[4-(4-acetamidophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;hydrochloride
• PubChem CID: 157387834
• Molecular Formula: C69H65ClN12O4
• Molecular Weight: 1161.81 g/mol
• Exact Mass: 1160.49
• 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]acetamide;tert-butyl N-[1-[4-[4-(4-acetamidophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;hydrochloride
• SMILES: CC(=O)Nc1ccc(-c2nc3n(c2-c2ccc(C4(N)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cc1.CC(=O)Nc1ccc(-c2nc3n(c2-c2ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cc1.Cl
• InChI: InChI=1S/C37H36N6O3.C32H28N6O.ClH/c1-23(44)39-27-18-14-24(15-19-27)31-32(25-12-16-26(17-13-25)37(20-8-21-37)42-35(45)46-36(2,3)4)43-30-11-7-22-38-33(30)40-29-10-6-5-9-28(29)34(43)41-31;1-20(39)35-24-15-11-21(12-16-24)28-29(22-9-13-23(14-10-22)32(33)17-5-18-32)38-27-8-4-19-34-30(27)36-26-7-3-2-6-25(26)31(38)37-28;/h5-7,9-19,22H,8,20-21H2,1-4H3,(H,38,40)(H,39,44)(H,42,45);2-4,6-16,19H,5,17-18,33H2,1H3,(H,34,36)(H,35,39);1H
• InChIKey: XIYOIUPAECFFQZ-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 208.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1161.81
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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]acetamide;tert-butyl N-[1-[4-[4-(4-acetamidophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;hydrochloride?

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]acetamide;tert-butyl N-[1-[4-[4-(4-acetamidophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;hydrochloride (CID 157387834) 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]acetamide;tert-butyl N-[1-[4-[4-(4-acetamidophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;hydrochloride.

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]acetamide;tert-butyl N-[1-[4-[4-(4-acetamidophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;hydrochloride?

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]acetamide;tert-butyl N-[1-[4-[4-(4-acetamidophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;hydrochloride is CC(=O)Nc1ccc(-c2nc3n(c2-c2ccc(C4(N)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cc1.CC(=O)Nc1ccc(-c2nc3n(c2-c2ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cc1.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]acetamide;tert-butyl N-[1-[4-[4-(4-acetamidophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;hydrochloride?

The InChIKey is XIYOIUPAECFFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N6O3.C32H28N6O.ClH/c1-23(44)39-27-18-14-24(15-19-27)31-32(25-12-16-26(17-13-25)37(20-8-21-37)42-35(45)46-36(2,3)4)43-30-11-7-22-38-33(30)40-29-10-6-5-9-28(29)34(43)41-31;1-20(39)35-24-15-11-21(12-16-24)28-29(22-9-13-23(14-10-22)32(33)17-5-18-32)38-27-8-4-19-34-30(27)36-26-7-3-2-6-25(26)31(38)37-28;/h5-7,9-19,22H,8,20-21H2,1-4H3,(H,38,40)(H,39,44)(H,42,45);2-4,6-16,19H,5,17-18,33H2,1H3,(H,34,36)(H,35,39);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]acetamide;tert-butyl N-[1-[4-[4-(4-acetamidophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;hydrochloride?

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]acetamide;tert-butyl N-[1-[4-[4-(4-acetamidophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;hydrochloride has a molecular weight of 1161.81 g/mol, XLogP of 15.23, 9 rotatable bonds, 6 hydrogen bond donors, and 13 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]acetamide;tert-butyl N-[1-[4-[4-(4-acetamidophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;hydrochloride is sourced from PubChem (CID 157387834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).