dimethyl 9,19-ditert-butyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4,14-dicarboxylate

C32H32N2O4 — CID 59348080

IUPACdimethyl 9,19-ditert-butyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4,14-dicarboxylate
SMILESCOC(=O)c1cc2c3cc(C(C)(C)C)cc4c5[nH]c(C(=O)OC)cc5c5cc(C(C)(C)C)cc(c2[nH]1)c5c34
InChIInChI=1S/C32H32N2O4/c1-31(2,3)15-9-17-19-13-23(29(35)37-7)34-28(19)22-12-16(32(4,5)6)10-18-20-14-24(30(36)38-8)33-27(20)21(11-15)25(17)26(18)22/h9-14,33-34H,1-8H3
InChIKeyDJQWMXDLAOCODY-UHFFFAOYSA-N
MW508.62 g/mol
LogP7.71
Rot. Bonds2

About dimethyl 9,19-ditert-butyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4,14-dicarboxylate

dimethyl 9,19-ditert-butyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4,14-dicarboxylate (PubChem CID 59348080) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is dimethyl 9,19-ditert-butyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4,14-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9,19-ditert-butyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4,14-dicarboxylate
PubChem CID59348080
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Namedimethyl 9,19-ditert-butyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4,14-dicarboxylate
SMILESCOC(=O)c1cc2c3cc(C(C)(C)C)cc4c5[nH]c(C(=O)OC)cc5c5cc(C(C)(C)C)cc(c2[nH]1)c5c34
InChIInChI=1S/C32H32N2O4/c1-31(2,3)15-9-17-19-13-23(29(35)37-7)34-28(19)22-12-16(32(4,5)6)10-18-20-14-24(30(36)38-8)33-27(20)21(11-15)25(17)26(18)22/h9-14,33-34H,1-8H3
InChIKeyDJQWMXDLAOCODY-UHFFFAOYSA-N
XLogP7.71
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze dimethyl 9,19-ditert-butyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4,14-dicarboxylate 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 dimethyl 9,19-ditert-butyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4,14-dicarboxylate?
The IUPAC name of dimethyl 9,19-ditert-butyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4,14-dicarboxylate (CID 59348080) is dimethyl 9,19-ditert-butyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4,14-dicarboxylate.
What is the SMILES notation for dimethyl 9,19-ditert-butyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4,14-dicarboxylate?
The canonical SMILES for dimethyl 9,19-ditert-butyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4,14-dicarboxylate is COC(=O)c1cc2c3cc(C(C)(C)C)cc4c5[nH]c(C(=O)OC)cc5c5cc(C(C)(C)C)cc(c2[nH]1)c5c34.
What is the InChIKey of dimethyl 9,19-ditert-butyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4,14-dicarboxylate?
The InChIKey is DJQWMXDLAOCODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-31(2,3)15-9-17-19-13-23(29(35)37-7)34-28(19)22-12-16(32(4,5)6)10-18-20-14-24(30(36)38-8)33-27(20)21(11-15)25(17)26(18)22/h9-14,33-34H,1-8H3.
What are the key properties of dimethyl 9,19-ditert-butyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4,14-dicarboxylate?
dimethyl 9,19-ditert-butyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4,14-dicarboxylate has a molecular weight of 508.62 g/mol, XLogP of 7.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9,19-ditert-butyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4,14-dicarboxylate is sourced from PubChem (CID 59348080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).