tert-butyl N-[1-[4-[4-(3-nitrophenyl)-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

C35H32N6O4 — CID 69087657

IUPACtert-butyl N-[1-[4-[4-(3-nitrophenyl)-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
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4cccc([N+](=O)[O-])c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C35H32N6O4/c1-34(2,3)45-33(42)39-35(18-8-19-35)24-16-14-22(15-17-24)30-29(23-9-6-10-25(21-23)41(43)44)38-32-26-11-4-5-12-27(26)37-31-28(40(30)32)13-7-20-36-31/h4-7,9-17,20-21H,8,18-19H2,1-3H3,(H,36,37)(H,39,42)
InChIKeyMZUMIKGPHMYADL-UHFFFAOYSA-N
MW600.68 g/mol
LogP8.14
Rot. Bonds5

About tert-butyl N-[1-[4-[4-(3-nitrophenyl)-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

tert-butyl N-[1-[4-[4-(3-nitrophenyl)-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 (PubChem CID 69087657) has the molecular formula C35H32N6O4 and a molecular weight of 600.68 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[4-(3-nitrophenyl)-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.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[4-(3-nitrophenyl)-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
PubChem CID69087657
Molecular FormulaC35H32N6O4
Molecular Weight600.68 g/mol
Exact Mass600.25
IUPAC Nametert-butyl N-[1-[4-[4-(3-nitrophenyl)-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
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4cccc([N+](=O)[O-])c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C35H32N6O4/c1-34(2,3)45-33(42)39-35(18-8-19-35)24-16-14-22(15-17-24)30-29(23-9-6-10-25(21-23)41(43)44)38-32-26-11-4-5-12-27(26)37-31-28(40(30)32)13-7-20-36-31/h4-7,9-17,20-21H,8,18-19H2,1-3H3,(H,36,37)(H,39,42)
InChIKeyMZUMIKGPHMYADL-UHFFFAOYSA-N
XLogP8.14
TPSA124.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[4-[4-(3-nitrophenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[4-(3-nitrophenyl)-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?
The IUPAC name of tert-butyl N-[1-[4-[4-(3-nitrophenyl)-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 (CID 69087657) is tert-butyl N-[1-[4-[4-(3-nitrophenyl)-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.
What is the SMILES notation for tert-butyl N-[1-[4-[4-(3-nitrophenyl)-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?
The canonical SMILES for tert-butyl N-[1-[4-[4-(3-nitrophenyl)-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 is CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4cccc([N+](=O)[O-])c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[4-(3-nitrophenyl)-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?
The InChIKey is MZUMIKGPHMYADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6O4/c1-34(2,3)45-33(42)39-35(18-8-19-35)24-16-14-22(15-17-24)30-29(23-9-6-10-25(21-23)41(43)44)38-32-26-11-4-5-12-27(26)37-31-28(40(30)32)13-7-20-36-31/h4-7,9-17,20-21H,8,18-19H2,1-3H3,(H,36,37)(H,39,42).
What are the key properties of tert-butyl N-[1-[4-[4-(3-nitrophenyl)-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?
tert-butyl N-[1-[4-[4-(3-nitrophenyl)-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 has a molecular weight of 600.68 g/mol, XLogP of 8.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[4-(3-nitrophenyl)-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 is sourced from PubChem (CID 69087657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).