3-[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]aniline;tert-butyl N-[1-[4-[4-(3-aminophenyl)-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

C65H61ClN12O2 — CID 157160114

About 3-[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]aniline;tert-butyl N-[1-[4-[4-(3-aminophenyl)-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

3-[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]aniline;tert-butyl N-[1-[4-[4-(3-aminophenyl)-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 157160114) has the molecular formula C65H61ClN12O2 and a molecular weight of 1077.74 g/mol. Its IUPAC name is 3-[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]aniline;tert-butyl N-[1-[4-[4-(3-aminophenyl)-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: 3-[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]aniline;tert-butyl N-[1-[4-[4-(3-aminophenyl)-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: 157160114
• Molecular Formula: C65H61ClN12O2
• Molecular Weight: 1077.74 g/mol
• Exact Mass: 1076.47
• IUPAC Name: 3-[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]aniline;tert-butyl N-[1-[4-[4-(3-aminophenyl)-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(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4cccc(N)c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.Cl.Nc1cccc(-c2nc3n(c2-c2ccc(C4(N)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)c1
• InChI: InChI=1S/C35H34N6O2.C30H26N6.ClH/c1-34(2,3)43-33(42)40-35(18-8-19-35)24-16-14-22(15-17-24)30-29(23-9-6-10-25(36)21-23)39-32-26-11-4-5-12-27(26)38-31-28(41(30)32)13-7-20-37-31;31-22-7-3-6-20(18-22)26-27(19-11-13-21(14-12-19)30(32)15-5-16-30)36-25-10-4-17-33-28(25)34-24-9-2-1-8-23(24)29(36)35-26;/h4-7,9-17,20-21H,8,18-19,36H2,1-3H3,(H,37,38)(H,40,42);1-4,6-14,17-18H,5,15-16,31-32H2,(H,33,34);1H
• InChIKey: JJEZSVMLQZQEBJ-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 201.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1077.74
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[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]aniline;tert-butyl N-[1-[4-[4-(3-aminophenyl)-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 3-[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]aniline;tert-butyl N-[1-[4-[4-(3-aminophenyl)-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 157160114) is 3-[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]aniline;tert-butyl N-[1-[4-[4-(3-aminophenyl)-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 3-[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]aniline;tert-butyl N-[1-[4-[4-(3-aminophenyl)-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 3-[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]aniline;tert-butyl N-[1-[4-[4-(3-aminophenyl)-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(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4cccc(N)c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.Cl.Nc1cccc(-c2nc3n(c2-c2ccc(C4(N)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)c1.

What is the InChIKey of 3-[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]aniline;tert-butyl N-[1-[4-[4-(3-aminophenyl)-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 JJEZSVMLQZQEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O2.C30H26N6.ClH/c1-34(2,3)43-33(42)40-35(18-8-19-35)24-16-14-22(15-17-24)30-29(23-9-6-10-25(36)21-23)39-32-26-11-4-5-12-27(26)38-31-28(41(30)32)13-7-20-37-31;31-22-7-3-6-20(18-22)26-27(19-11-13-21(14-12-19)30(32)15-5-16-30)36-25-10-4-17-33-28(25)34-24-9-2-1-8-23(24)29(36)35-26;/h4-7,9-17,20-21H,8,18-19,36H2,1-3H3,(H,37,38)(H,40,42);1-4,6-14,17-18H,5,15-16,31-32H2,(H,33,34);1H.

What are the key properties of 3-[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]aniline;tert-butyl N-[1-[4-[4-(3-aminophenyl)-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?

3-[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]aniline;tert-butyl N-[1-[4-[4-(3-aminophenyl)-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 1077.74 g/mol, XLogP of 14.48, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]aniline;tert-butyl N-[1-[4-[4-(3-aminophenyl)-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 157160114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).