tert-butyl 19-oxospiro[8,23-dioxa-12,18,24,25-tetrazatricyclo[20.2.1.02,7]pentacosa-1(24),2,4,6,22(25)-pentaene-16,2'-morpholine]-4'-carboxylate

C27H39N5O6 — CID 175662530

IUPACtert-butyl 19-oxospiro[8,23-dioxa-12,18,24,25-tetrazatricyclo[20.2.1.02,7]pentacosa-1(24),2,4,6,22(25)-pentaene-16,2'-morpholine]-4'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC2(CCCNCCCOc3ccccc3-c3noc(n3)CCC(=O)NC2)C1
InChIInChI=1S/C27H39N5O6/c1-26(2,3)37-25(34)32-15-17-36-27(19-32)12-6-13-28-14-7-16-35-21-9-5-4-8-20(21)24-30-23(38-31-24)11-10-22(33)29-18-27/h4-5,8-9,28H,6-7,10-19H2,1-3H3,(H,29,33)
InChIKeyILRUDZXBEHHYNK-UHFFFAOYSA-N
MW529.64 g/mol
LogP2.94
Rot. Bonds

About tert-butyl 19-oxospiro[8,23-dioxa-12,18,24,25-tetrazatricyclo[20.2.1.02,7]pentacosa-1(24),2,4,6,22(25)-pentaene-16,2'-morpholine]-4'-carboxylate

tert-butyl 19-oxospiro[8,23-dioxa-12,18,24,25-tetrazatricyclo[20.2.1.02,7]pentacosa-1(24),2,4,6,22(25)-pentaene-16,2'-morpholine]-4'-carboxylate (PubChem CID 175662530) has the molecular formula C27H39N5O6 and a molecular weight of 529.64 g/mol. Its IUPAC name is tert-butyl 19-oxospiro[8,23-dioxa-12,18,24,25-tetrazatricyclo[20.2.1.02,7]pentacosa-1(24),2,4,6,22(25)-pentaene-16,2'-morpholine]-4'-carboxylate.

Molecular Properties

Compound Nametert-butyl 19-oxospiro[8,23-dioxa-12,18,24,25-tetrazatricyclo[20.2.1.02,7]pentacosa-1(24),2,4,6,22(25)-pentaene-16,2'-morpholine]-4'-carboxylate
PubChem CID175662530
Molecular FormulaC27H39N5O6
Molecular Weight529.64 g/mol
Exact Mass529.29
IUPAC Nametert-butyl 19-oxospiro[8,23-dioxa-12,18,24,25-tetrazatricyclo[20.2.1.02,7]pentacosa-1(24),2,4,6,22(25)-pentaene-16,2'-morpholine]-4'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC2(CCCNCCCOc3ccccc3-c3noc(n3)CCC(=O)NC2)C1
InChIInChI=1S/C27H39N5O6/c1-26(2,3)37-25(34)32-15-17-36-27(19-32)12-6-13-28-14-7-16-35-21-9-5-4-8-20(21)24-30-23(38-31-24)11-10-22(33)29-18-27/h4-5,8-9,28H,6-7,10-19H2,1-3H3,(H,29,33)
InChIKeyILRUDZXBEHHYNK-UHFFFAOYSA-N
XLogP2.94
TPSA128.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 19-oxospiro[8,23-dioxa-12,18,24,25-tetrazatricyclo[20.2.1.02,7]pentacosa-1(24),2,4,6,22(25)-pentaene-16,2'-morpholine]-4'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 19-oxospiro[8,23-dioxa-12,18,24,25-tetrazatricyclo[20.2.1.02,7]pentacosa-1(24),2,4,6,22(25)-pentaene-16,2'-morpholine]-4'-carboxylate?
The IUPAC name of tert-butyl 19-oxospiro[8,23-dioxa-12,18,24,25-tetrazatricyclo[20.2.1.02,7]pentacosa-1(24),2,4,6,22(25)-pentaene-16,2'-morpholine]-4'-carboxylate (CID 175662530) is tert-butyl 19-oxospiro[8,23-dioxa-12,18,24,25-tetrazatricyclo[20.2.1.02,7]pentacosa-1(24),2,4,6,22(25)-pentaene-16,2'-morpholine]-4'-carboxylate.
What is the SMILES notation for tert-butyl 19-oxospiro[8,23-dioxa-12,18,24,25-tetrazatricyclo[20.2.1.02,7]pentacosa-1(24),2,4,6,22(25)-pentaene-16,2'-morpholine]-4'-carboxylate?
The canonical SMILES for tert-butyl 19-oxospiro[8,23-dioxa-12,18,24,25-tetrazatricyclo[20.2.1.02,7]pentacosa-1(24),2,4,6,22(25)-pentaene-16,2'-morpholine]-4'-carboxylate is CC(C)(C)OC(=O)N1CCOC2(CCCNCCCOc3ccccc3-c3noc(n3)CCC(=O)NC2)C1.
What is the InChIKey of tert-butyl 19-oxospiro[8,23-dioxa-12,18,24,25-tetrazatricyclo[20.2.1.02,7]pentacosa-1(24),2,4,6,22(25)-pentaene-16,2'-morpholine]-4'-carboxylate?
The InChIKey is ILRUDZXBEHHYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O6/c1-26(2,3)37-25(34)32-15-17-36-27(19-32)12-6-13-28-14-7-16-35-21-9-5-4-8-20(21)24-30-23(38-31-24)11-10-22(33)29-18-27/h4-5,8-9,28H,6-7,10-19H2,1-3H3,(H,29,33).
What are the key properties of tert-butyl 19-oxospiro[8,23-dioxa-12,18,24,25-tetrazatricyclo[20.2.1.02,7]pentacosa-1(24),2,4,6,22(25)-pentaene-16,2'-morpholine]-4'-carboxylate?
tert-butyl 19-oxospiro[8,23-dioxa-12,18,24,25-tetrazatricyclo[20.2.1.02,7]pentacosa-1(24),2,4,6,22(25)-pentaene-16,2'-morpholine]-4'-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 2.94, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 19-oxospiro[8,23-dioxa-12,18,24,25-tetrazatricyclo[20.2.1.02,7]pentacosa-1(24),2,4,6,22(25)-pentaene-16,2'-morpholine]-4'-carboxylate is sourced from PubChem (CID 175662530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).