tert-butyl-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamic acid

C31H33N5O4 — CID 67254723

IUPACtert-butyl-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamic acid
SMILESCCc1nnc2n1-c1cc(-c3ccccc3)c(-c3ccc(C4(N(C(=O)O)C(C)(C)C)CC(O)C4)cc3)nc1OC2
InChIInChI=1S/C31H33N5O4/c1-5-25-33-34-26-18-40-28-24(35(25)26)15-23(19-9-7-6-8-10-19)27(32-28)20-11-13-21(14-12-20)31(16-22(37)17-31)36(29(38)39)30(2,3)4/h6-15,22,37H,5,16-18H2,1-4H3,(H,38,39)
InChIKeyZPZSLBPMWBQYJY-UHFFFAOYSA-N
MW539.64 g/mol
LogP5.58
Rot. Bonds5

About tert-butyl-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamic acid

tert-butyl-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamic acid (PubChem CID 67254723) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is tert-butyl-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamic acid
PubChem CID67254723
Molecular FormulaC31H33N5O4
Molecular Weight539.64 g/mol
Exact Mass539.25
IUPAC Nametert-butyl-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamic acid
SMILESCCc1nnc2n1-c1cc(-c3ccccc3)c(-c3ccc(C4(N(C(=O)O)C(C)(C)C)CC(O)C4)cc3)nc1OC2
InChIInChI=1S/C31H33N5O4/c1-5-25-33-34-26-18-40-28-24(35(25)26)15-23(19-9-7-6-8-10-19)27(32-28)20-11-13-21(14-12-20)31(16-22(37)17-31)36(29(38)39)30(2,3)4/h6-15,22,37H,5,16-18H2,1-4H3,(H,38,39)
InChIKeyZPZSLBPMWBQYJY-UHFFFAOYSA-N
XLogP5.58
TPSA113.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamic acid (CID 67254723) is tert-butyl-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamic acid is CCc1nnc2n1-c1cc(-c3ccccc3)c(-c3ccc(C4(N(C(=O)O)C(C)(C)C)CC(O)C4)cc3)nc1OC2.
What is the InChIKey of tert-butyl-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamic acid?
The InChIKey is ZPZSLBPMWBQYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-5-25-33-34-26-18-40-28-24(35(25)26)15-23(19-9-7-6-8-10-19)27(32-28)20-11-13-21(14-12-20)31(16-22(37)17-31)36(29(38)39)30(2,3)4/h6-15,22,37H,5,16-18H2,1-4H3,(H,38,39).
What are the key properties of tert-butyl-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamic acid?
tert-butyl-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamic acid has a molecular weight of 539.64 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamic acid is sourced from PubChem (CID 67254723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).