tert-butyl N-[1-[4-(4-phenyl-1,6,8,12-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13,15,17-octaen-5-yl)phenyl]cyclobutyl]carbamate

C35H33N5O2 — CID 123720247

IUPACtert-butyl N-[1-[4-(4-phenyl-1,6,8,12-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13,15,17-octaen-5-yl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)-n3c(nc5ccccc53)CC=N4)cc2)CCC1
InChIInChI=1S/C35H33N5O2/c1-34(2,3)42-33(41)39-35(19-9-20-35)25-16-14-24(15-17-25)31-26(23-10-5-4-6-11-23)22-29-32(38-31)36-21-18-30-37-27-12-7-8-13-28(27)40(29)30/h4-8,10-17,21-22H,9,18-20H2,1-3H3,(H,39,41)
InChIKeyVQLHZWVBDFGYSI-UHFFFAOYSA-N
MW555.68 g/mol
LogP7.92
Rot. Bonds4

About tert-butyl N-[1-[4-(4-phenyl-1,6,8,12-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13,15,17-octaen-5-yl)phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-(4-phenyl-1,6,8,12-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13,15,17-octaen-5-yl)phenyl]cyclobutyl]carbamate (PubChem CID 123720247) has the molecular formula C35H33N5O2 and a molecular weight of 555.68 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(4-phenyl-1,6,8,12-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13,15,17-octaen-5-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(4-phenyl-1,6,8,12-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13,15,17-octaen-5-yl)phenyl]cyclobutyl]carbamate
PubChem CID123720247
Molecular FormulaC35H33N5O2
Molecular Weight555.68 g/mol
Exact Mass555.26
IUPAC Nametert-butyl N-[1-[4-(4-phenyl-1,6,8,12-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13,15,17-octaen-5-yl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)-n3c(nc5ccccc53)CC=N4)cc2)CCC1
InChIInChI=1S/C35H33N5O2/c1-34(2,3)42-33(41)39-35(19-9-20-35)25-16-14-24(15-17-25)31-26(23-10-5-4-6-11-23)22-29-32(38-31)36-21-18-30-37-27-12-7-8-13-28(27)40(29)30/h4-8,10-17,21-22H,9,18-20H2,1-3H3,(H,39,41)
InChIKeyVQLHZWVBDFGYSI-UHFFFAOYSA-N
XLogP7.92
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[4-(4-phenyl-1,6,8,12-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13,15,17-octaen-5-yl)phenyl]cyclobutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(4-phenyl-1,6,8,12-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13,15,17-octaen-5-yl)phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(4-phenyl-1,6,8,12-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13,15,17-octaen-5-yl)phenyl]cyclobutyl]carbamate (CID 123720247) is tert-butyl N-[1-[4-(4-phenyl-1,6,8,12-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13,15,17-octaen-5-yl)phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(4-phenyl-1,6,8,12-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13,15,17-octaen-5-yl)phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(4-phenyl-1,6,8,12-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13,15,17-octaen-5-yl)phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)-n3c(nc5ccccc53)CC=N4)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-(4-phenyl-1,6,8,12-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13,15,17-octaen-5-yl)phenyl]cyclobutyl]carbamate?
The InChIKey is VQLHZWVBDFGYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O2/c1-34(2,3)42-33(41)39-35(19-9-20-35)25-16-14-24(15-17-25)31-26(23-10-5-4-6-11-23)22-29-32(38-31)36-21-18-30-37-27-12-7-8-13-28(27)40(29)30/h4-8,10-17,21-22H,9,18-20H2,1-3H3,(H,39,41).
What are the key properties of tert-butyl N-[1-[4-(4-phenyl-1,6,8,12-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13,15,17-octaen-5-yl)phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-(4-phenyl-1,6,8,12-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13,15,17-octaen-5-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 555.68 g/mol, XLogP of 7.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(4-phenyl-1,6,8,12-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13,15,17-octaen-5-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 123720247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).