tert-butyl 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]-3,6-dihydro-2H-pyridine-1-carboxylate

C39H44N6O4 — CID 67503347

IUPACtert-butyl 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]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3c(C4=CCN(C(=O)OC(C)(C)C)CC4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C39H44N6O4/c1-37(2,3)48-35(46)43-39(20-10-21-39)27-16-14-26(15-17-27)32-31(25-18-23-44(24-19-25)36(47)49-38(4,5)6)42-34-28-11-7-8-12-29(28)41-33-30(45(32)34)13-9-22-40-33/h7-9,11-18,22H,10,19-21,23-24H2,1-6H3,(H,40,41)(H,43,46)
InChIKeyOCGRWAZRJPIGIM-UHFFFAOYSA-N
MW660.82 g/mol
LogP8.59
Rot. Bonds4

About tert-butyl 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]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 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]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 67503347) has the molecular formula C39H44N6O4 and a molecular weight of 660.82 g/mol. Its IUPAC name is tert-butyl 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]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 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]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID67503347
Molecular FormulaC39H44N6O4
Molecular Weight660.82 g/mol
Exact Mass660.34
IUPAC Nametert-butyl 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]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3c(C4=CCN(C(=O)OC(C)(C)C)CC4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C39H44N6O4/c1-37(2,3)48-35(46)43-39(20-10-21-39)27-16-14-26(15-17-27)32-31(25-18-23-44(24-19-25)36(47)49-38(4,5)6)42-34-28-11-7-8-12-29(28)41-33-30(45(32)34)13-9-22-40-33/h7-9,11-18,22H,10,19-21,23-24H2,1-6H3,(H,40,41)(H,43,46)
InChIKeyOCGRWAZRJPIGIM-UHFFFAOYSA-N
XLogP8.59
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 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]-3,6-dihydro-2H-pyridine-1-carboxylate 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 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]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 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]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 67503347) is tert-butyl 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]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 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]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 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]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)NC1(c2ccc(-c3c(C4=CCN(C(=O)OC(C)(C)C)CC4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of tert-butyl 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]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is OCGRWAZRJPIGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N6O4/c1-37(2,3)48-35(46)43-39(20-10-21-39)27-16-14-26(15-17-27)32-31(25-18-23-44(24-19-25)36(47)49-38(4,5)6)42-34-28-11-7-8-12-29(28)41-33-30(45(32)34)13-9-22-40-33/h7-9,11-18,22H,10,19-21,23-24H2,1-6H3,(H,40,41)(H,43,46).
What are the key properties of tert-butyl 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]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 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]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 660.82 g/mol, XLogP of 8.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 67503347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).