tert-butyl 4-methyl-3,5-dioxo-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-20-carboxylate

C32H36N6O6 — CID 23529148

IUPACtert-butyl 4-methyl-3,5-dioxo-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-20-carboxylate
SMILESCN1C(=O)C2=C(C1=O)c1cn(c3ncccc13)CCOCCN(C(=O)OC(C)(C)C)CCOCCn1cc2c2cccnc21
InChIInChI=1S/C32H36N6O6/c1-32(2,3)44-31(41)36-11-15-42-17-13-37-19-23(21-7-5-9-33-27(21)37)25-26(30(40)35(4)29(25)39)24-20-38(14-18-43-16-12-36)28-22(24)8-6-10-34-28/h5-10,19-20H,11-18H2,1-4H3
InChIKeyULJCWNDKKYZXDU-UHFFFAOYSA-N
MW600.68 g/mol
LogP3.58
Rot. Bonds

About tert-butyl 4-methyl-3,5-dioxo-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-20-carboxylate

tert-butyl 4-methyl-3,5-dioxo-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-20-carboxylate (PubChem CID 23529148) has the molecular formula C32H36N6O6 and a molecular weight of 600.68 g/mol. Its IUPAC name is tert-butyl 4-methyl-3,5-dioxo-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-20-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-3,5-dioxo-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-20-carboxylate
PubChem CID23529148
Molecular FormulaC32H36N6O6
Molecular Weight600.68 g/mol
Exact Mass600.27
IUPAC Nametert-butyl 4-methyl-3,5-dioxo-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-20-carboxylate
SMILESCN1C(=O)C2=C(C1=O)c1cn(c3ncccc13)CCOCCN(C(=O)OC(C)(C)C)CCOCCn1cc2c2cccnc21
InChIInChI=1S/C32H36N6O6/c1-32(2,3)44-31(41)36-11-15-42-17-13-37-19-23(21-7-5-9-33-27(21)37)25-26(30(40)35(4)29(25)39)24-20-38(14-18-43-16-12-36)28-22(24)8-6-10-34-28/h5-10,19-20H,11-18H2,1-4H3
InChIKeyULJCWNDKKYZXDU-UHFFFAOYSA-N
XLogP3.58
TPSA121.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.68
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-methyl-3,5-dioxo-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-20-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-3,5-dioxo-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-20-carboxylate?
The IUPAC name of tert-butyl 4-methyl-3,5-dioxo-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-20-carboxylate (CID 23529148) is tert-butyl 4-methyl-3,5-dioxo-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-20-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-3,5-dioxo-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-20-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-3,5-dioxo-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-20-carboxylate is CN1C(=O)C2=C(C1=O)c1cn(c3ncccc13)CCOCCN(C(=O)OC(C)(C)C)CCOCCn1cc2c2cccnc21.
What is the InChIKey of tert-butyl 4-methyl-3,5-dioxo-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-20-carboxylate?
The InChIKey is ULJCWNDKKYZXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O6/c1-32(2,3)44-31(41)36-11-15-42-17-13-37-19-23(21-7-5-9-33-27(21)37)25-26(30(40)35(4)29(25)39)24-20-38(14-18-43-16-12-36)28-22(24)8-6-10-34-28/h5-10,19-20H,11-18H2,1-4H3.
What are the key properties of tert-butyl 4-methyl-3,5-dioxo-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-20-carboxylate?
tert-butyl 4-methyl-3,5-dioxo-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-20-carboxylate has a molecular weight of 600.68 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-3,5-dioxo-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-20-carboxylate is sourced from PubChem (CID 23529148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).