tert-butyl N-[1-[4-(3-bromo-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]cyclobutyl]carbamate

C29H28BrN5O2 — CID 69087643

IUPACtert-butyl N-[1-[4-(3-bromo-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]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4n(c3Br)-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C29H28BrN5O2/c1-28(2,3)37-27(36)34-29(15-7-16-29)19-13-11-18(12-14-19)23-24(30)35-22-10-6-17-31-25(22)32-21-9-5-4-8-20(21)26(35)33-23/h4-6,8-14,17H,7,15-16H2,1-3H3,(H,31,32)(H,34,36)
InChIKeyFLACTHBMNIFTIK-UHFFFAOYSA-N
MW558.48 g/mol
LogP7.32
Rot. Bonds3

About tert-butyl N-[1-[4-(3-bromo-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]cyclobutyl]carbamate

tert-butyl N-[1-[4-(3-bromo-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]cyclobutyl]carbamate (PubChem CID 69087643) has the molecular formula C29H28BrN5O2 and a molecular weight of 558.48 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(3-bromo-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]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(3-bromo-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]cyclobutyl]carbamate
PubChem CID69087643
Molecular FormulaC29H28BrN5O2
Molecular Weight558.48 g/mol
Exact Mass557.14
IUPAC Nametert-butyl N-[1-[4-(3-bromo-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]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4n(c3Br)-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C29H28BrN5O2/c1-28(2,3)37-27(36)34-29(15-7-16-29)19-13-11-18(12-14-19)23-24(30)35-22-10-6-17-31-25(22)32-21-9-5-4-8-20(21)26(35)33-23/h4-6,8-14,17H,7,15-16H2,1-3H3,(H,31,32)(H,34,36)
InChIKeyFLACTHBMNIFTIK-UHFFFAOYSA-N
XLogP7.32
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.48
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[4-(3-bromo-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]cyclobutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(3-bromo-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]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(3-bromo-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]cyclobutyl]carbamate (CID 69087643) is tert-butyl N-[1-[4-(3-bromo-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]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(3-bromo-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]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(3-bromo-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]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4n(c3Br)-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-(3-bromo-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]cyclobutyl]carbamate?
The InChIKey is FLACTHBMNIFTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN5O2/c1-28(2,3)37-27(36)34-29(15-7-16-29)19-13-11-18(12-14-19)23-24(30)35-22-10-6-17-31-25(22)32-21-9-5-4-8-20(21)26(35)33-23/h4-6,8-14,17H,7,15-16H2,1-3H3,(H,31,32)(H,34,36).
What are the key properties of tert-butyl N-[1-[4-(3-bromo-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]cyclobutyl]carbamate?
tert-butyl N-[1-[4-(3-bromo-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]cyclobutyl]carbamate has a molecular weight of 558.48 g/mol, XLogP of 7.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(3-bromo-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]cyclobutyl]carbamate is sourced from PubChem (CID 69087643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).