tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C26H43N7O4 — CID 87663663

IUPACtert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)OC(=O)CN1CCNCCNCCNCC1.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C14H30N4O2.C12H13N3O2/c1-14(2,3)20-13(19)12-18-10-8-16-6-4-15-5-7-17-9-11-18;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h15-17H,4-12H2,1-3H3;7H,1-6H2
InChIKeyIULGDRCAVXZUGQ-UHFFFAOYSA-N
MW517.68 g/mol
LogP-1.41
Rot. Bonds5

About tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87663663) has the molecular formula C26H43N7O4 and a molecular weight of 517.68 g/mol. Its IUPAC name is tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Nametert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87663663
Molecular FormulaC26H43N7O4
Molecular Weight517.68 g/mol
Exact Mass517.34
IUPAC Nametert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)OC(=O)CN1CCNCCNCCNCC1.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C14H30N4O2.C12H13N3O2/c1-14(2,3)20-13(19)12-18-10-8-16-6-4-15-5-7-17-9-11-18;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h15-17H,4-12H2,1-3H3;7H,1-6H2
InChIKeyIULGDRCAVXZUGQ-UHFFFAOYSA-N
XLogP-1.41
TPSA108.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87663663) is tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CC(C)(C)OC(=O)CN1CCNCCNCCNCC1.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is IULGDRCAVXZUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O2.C12H13N3O2/c1-14(2,3)20-13(19)12-18-10-8-16-6-4-15-5-7-17-9-11-18;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h15-17H,4-12H2,1-3H3;7H,1-6H2.
What are the key properties of tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 517.68 g/mol, XLogP of -1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87663663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).