1-[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]-3-phenylurea;tert-butyl N-[1-[4-[4-[4-(phenylcarbamoylamino)phenyl]-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

C79H71ClN14O4 — CID 157126495

About 1-[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]-3-phenylurea;tert-butyl N-[1-[4-[4-[4-(phenylcarbamoylamino)phenyl]-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

1-[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]-3-phenylurea;tert-butyl N-[1-[4-[4-[4-(phenylcarbamoylamino)phenyl]-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 157126495) has the molecular formula C79H71ClN14O4 and a molecular weight of 1315.98 g/mol. Its IUPAC name is 1-[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]-3-phenylurea;tert-butyl N-[1-[4-[4-[4-(phenylcarbamoylamino)phenyl]-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: 1-[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]-3-phenylurea;tert-butyl N-[1-[4-[4-[4-(phenylcarbamoylamino)phenyl]-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: 157126495
• Molecular Formula: C79H71ClN14O4
• Molecular Weight: 1315.98 g/mol
• Exact Mass: 1314.55
• IUPAC Name: 1-[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]-3-phenylurea;tert-butyl N-[1-[4-[4-[4-(phenylcarbamoylamino)phenyl]-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(-c4ccc(NC(=O)Nc5ccccc5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.Cl.NC1(c2ccc(-c3c(-c4ccc(NC(=O)Nc5ccccc5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
• InChI: InChI=1S/C42H39N7O3.C37H31N7O.ClH/c1-41(2,3)52-40(51)48-42(24-10-25-42)29-20-16-28(17-21-29)36-35(27-18-22-31(23-19-27)45-39(50)44-30-11-5-4-6-12-30)47-38-32-13-7-8-14-33(32)46-37-34(49(36)38)15-9-26-43-37;38-37(21-7-22-37)26-17-13-25(14-18-26)33-32(24-15-19-28(20-16-24)41-36(45)40-27-8-2-1-3-9-27)43-35-29-10-4-5-11-30(29)42-34-31(44(33)35)12-6-23-39-34;/h4-9,11-23,26H,10,24-25H2,1-3H3,(H,43,46)(H,48,51)(H2,44,45,50);1-6,8-20,23H,7,21-22,38H2,(H,39,42)(H2,40,41,45);1H
• InChIKey: LWOOLKOTHCAASN-UHFFFAOYSA-N
• XLogP: 18.60
• TPSA: 232.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1315.98
LogP ≤ 5	18.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[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]-3-phenylurea;tert-butyl N-[1-[4-[4-[4-(phenylcarbamoylamino)phenyl]-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 1-[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]-3-phenylurea;tert-butyl N-[1-[4-[4-[4-(phenylcarbamoylamino)phenyl]-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 157126495) is 1-[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]-3-phenylurea;tert-butyl N-[1-[4-[4-[4-(phenylcarbamoylamino)phenyl]-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 1-[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]-3-phenylurea;tert-butyl N-[1-[4-[4-[4-(phenylcarbamoylamino)phenyl]-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 1-[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]-3-phenylurea;tert-butyl N-[1-[4-[4-[4-(phenylcarbamoylamino)phenyl]-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(-c4ccc(NC(=O)Nc5ccccc5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.Cl.NC1(c2ccc(-c3c(-c4ccc(NC(=O)Nc5ccccc5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.

What is the InChIKey of 1-[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]-3-phenylurea;tert-butyl N-[1-[4-[4-[4-(phenylcarbamoylamino)phenyl]-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 LWOOLKOTHCAASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N7O3.C37H31N7O.ClH/c1-41(2,3)52-40(51)48-42(24-10-25-42)29-20-16-28(17-21-29)36-35(27-18-22-31(23-19-27)45-39(50)44-30-11-5-4-6-12-30)47-38-32-13-7-8-14-33(32)46-37-34(49(36)38)15-9-26-43-37;38-37(21-7-22-37)26-17-13-25(14-18-26)33-32(24-15-19-28(20-16-24)41-36(45)40-27-8-2-1-3-9-27)43-35-29-10-4-5-11-30(29)42-34-31(44(33)35)12-6-23-39-34;/h4-9,11-23,26H,10,24-25H2,1-3H3,(H,43,46)(H,48,51)(H2,44,45,50);1-6,8-20,23H,7,21-22,38H2,(H,39,42)(H2,40,41,45);1H.

What are the key properties of 1-[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]-3-phenylurea;tert-butyl N-[1-[4-[4-[4-(phenylcarbamoylamino)phenyl]-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?

1-[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]-3-phenylurea;tert-butyl N-[1-[4-[4-[4-(phenylcarbamoylamino)phenyl]-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 1315.98 g/mol, XLogP of 18.60, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]-3-phenylurea;tert-butyl N-[1-[4-[4-[4-(phenylcarbamoylamino)phenyl]-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 157126495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).