methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate

C37H35N5O4 — CID 67504209

IUPACmethyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3n(c2-c2ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cc1
InChIInChI=1S/C37H35N5O4/c1-36(2,3)46-35(44)41-37(20-8-21-37)26-18-16-24(17-19-26)31-30(23-12-14-25(15-13-23)34(43)45-4)40-33-27-9-5-6-10-28(27)39-32-29(42(31)33)11-7-22-38-32/h5-7,9-19,22H,8,20-21H2,1-4H3,(H,38,39)(H,41,44)
InChIKeyLOUWKLSPGUWBGB-UHFFFAOYSA-N
MW613.72 g/mol
LogP8.02
Rot. Bonds5

About methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate

methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate (PubChem CID 67504209) has the molecular formula C37H35N5O4 and a molecular weight of 613.72 g/mol. Its IUPAC name is methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate
PubChem CID67504209
Molecular FormulaC37H35N5O4
Molecular Weight613.72 g/mol
Exact Mass613.27
IUPAC Namemethyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3n(c2-c2ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cc1
InChIInChI=1S/C37H35N5O4/c1-36(2,3)46-35(44)41-37(20-8-21-37)26-18-16-24(17-19-26)31-30(23-12-14-25(15-13-23)34(43)45-4)40-33-27-9-5-6-10-28(27)39-32-29(42(31)33)11-7-22-38-32/h5-7,9-19,22H,8,20-21H2,1-4H3,(H,38,39)(H,41,44)
InChIKeyLOUWKLSPGUWBGB-UHFFFAOYSA-N
XLogP8.02
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate?
The IUPAC name of methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate (CID 67504209) is methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate?
The canonical SMILES for methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate is COC(=O)c1ccc(-c2nc3n(c2-c2ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cc1.
What is the InChIKey of methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate?
The InChIKey is LOUWKLSPGUWBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N5O4/c1-36(2,3)46-35(44)41-37(20-8-21-37)26-18-16-24(17-19-26)31-30(23-12-14-25(15-13-23)34(43)45-4)40-33-27-9-5-6-10-28(27)39-32-29(42(31)33)11-7-22-38-32/h5-7,9-19,22H,8,20-21H2,1-4H3,(H,38,39)(H,41,44).
What are the key properties of methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate?
methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate has a molecular weight of 613.72 g/mol, XLogP of 8.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate is sourced from PubChem (CID 67504209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).