tert-butyl N-[5-(azetidin-1-yl)-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C23H33N5O5 — CID 168873801

IUPACtert-butyl N-[5-(azetidin-1-yl)-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1c(-c2ncn(C)n2)cc(N2CCC2)cc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H33N5O5/c1-22(2,3)32-20(29)28(21(30)33-23(4,5)6)17-13-15(27-10-9-11-27)12-16(18(17)31-8)19-24-14-26(7)25-19/h12-14H,9-11H2,1-8H3
InChIKeyKIVKEAHDBBJHDA-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.38
Rot. Bonds4

About tert-butyl N-[5-(azetidin-1-yl)-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-(azetidin-1-yl)-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 168873801) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl N-[5-(azetidin-1-yl)-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(azetidin-1-yl)-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID168873801
Molecular FormulaC23H33N5O5
Molecular Weight459.55 g/mol
Exact Mass459.25
IUPAC Nametert-butyl N-[5-(azetidin-1-yl)-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1c(-c2ncn(C)n2)cc(N2CCC2)cc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H33N5O5/c1-22(2,3)32-20(29)28(21(30)33-23(4,5)6)17-13-15(27-10-9-11-27)12-16(18(17)31-8)19-24-14-26(7)25-19/h12-14H,9-11H2,1-8H3
InChIKeyKIVKEAHDBBJHDA-UHFFFAOYSA-N
XLogP4.38
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-(azetidin-1-yl)-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(azetidin-1-yl)-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-(azetidin-1-yl)-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 168873801) is tert-butyl N-[5-(azetidin-1-yl)-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(azetidin-1-yl)-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(azetidin-1-yl)-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1c(-c2ncn(C)n2)cc(N2CCC2)cc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-(azetidin-1-yl)-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is KIVKEAHDBBJHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O5/c1-22(2,3)32-20(29)28(21(30)33-23(4,5)6)17-13-15(27-10-9-11-27)12-16(18(17)31-8)19-24-14-26(7)25-19/h12-14H,9-11H2,1-8H3.
What are the key properties of tert-butyl N-[5-(azetidin-1-yl)-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-(azetidin-1-yl)-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 459.55 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(azetidin-1-yl)-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 168873801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).