tert-butyl N-[3-[4-(4-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]oxetan-3-yl]carbamate

C34H31N5O3 — CID 69087676

IUPACtert-butyl N-[3-[4-(4-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]oxetan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccccc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)COC1
InChIInChI=1S/C34H31N5O3/c1-33(2,3)42-32(40)38-34(20-41-21-34)24-17-15-23(16-18-24)29-28(22-10-5-4-6-11-22)37-31-25-12-7-8-13-26(25)36-30-27(39(29)31)14-9-19-35-30/h4-19H,20-21H2,1-3H3,(H,35,36)(H,38,40)
InChIKeyOWKUTCJFPWJKRX-UHFFFAOYSA-N
MW557.65 g/mol
LogP7.08
Rot. Bonds4

About tert-butyl N-[3-[4-(4-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]oxetan-3-yl]carbamate

tert-butyl N-[3-[4-(4-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]oxetan-3-yl]carbamate (PubChem CID 69087676) has the molecular formula C34H31N5O3 and a molecular weight of 557.65 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(4-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]oxetan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(4-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]oxetan-3-yl]carbamate
PubChem CID69087676
Molecular FormulaC34H31N5O3
Molecular Weight557.65 g/mol
Exact Mass557.24
IUPAC Nametert-butyl N-[3-[4-(4-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]oxetan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccccc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)COC1
InChIInChI=1S/C34H31N5O3/c1-33(2,3)42-32(40)38-34(20-41-21-34)24-17-15-23(16-18-24)29-28(22-10-5-4-6-11-22)37-31-25-12-7-8-13-26(25)36-30-27(39(29)31)14-9-19-35-30/h4-19H,20-21H2,1-3H3,(H,35,36)(H,38,40)
InChIKeyOWKUTCJFPWJKRX-UHFFFAOYSA-N
XLogP7.08
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[4-(4-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]oxetan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(4-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]oxetan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(4-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]oxetan-3-yl]carbamate (CID 69087676) is tert-butyl N-[3-[4-(4-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]oxetan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(4-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]oxetan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(4-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]oxetan-3-yl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccccc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)COC1.
What is the InChIKey of tert-butyl N-[3-[4-(4-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]oxetan-3-yl]carbamate?
The InChIKey is OWKUTCJFPWJKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O3/c1-33(2,3)42-32(40)38-34(20-41-21-34)24-17-15-23(16-18-24)29-28(22-10-5-4-6-11-22)37-31-25-12-7-8-13-26(25)36-30-27(39(29)31)14-9-19-35-30/h4-19H,20-21H2,1-3H3,(H,35,36)(H,38,40).
What are the key properties of tert-butyl N-[3-[4-(4-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]oxetan-3-yl]carbamate?
tert-butyl N-[3-[4-(4-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]oxetan-3-yl]carbamate has a molecular weight of 557.65 g/mol, XLogP of 7.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(4-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]oxetan-3-yl]carbamate is sourced from PubChem (CID 69087676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).