trans-(3R,9R)-3,9-diamino-1,7-diazacyclododecane-2,8-dione

C10H20N4O2 — CID 101477400

IUPACtrans-(3R,9R)-3,9-diamino-1,7-diazacyclododecane-2,8-dione
SMILESN[C@@H]1CCCNC(=O)[C@H](N)CCCNC1=O
InChIInChI=1S/C10H20N4O2/c11-7-3-1-5-13-10(16)8(12)4-2-6-14-9(7)15/h7-8H,1-6,11-12H2,(H,13,16)(H,14,15)/t7-,8-/m1/s1
InChIKeyNWDFWCXKIDTJBA-HTQZYQBOSA-N
MW228.30 g/mol
LogP-1.55
Rot. Bonds

About trans-(3R,9R)-3,9-diamino-1,7-diazacyclododecane-2,8-dione

trans-(3R,9R)-3,9-diamino-1,7-diazacyclododecane-2,8-dione (PubChem CID 101477400) has the molecular formula C10H20N4O2 and a molecular weight of 228.30 g/mol. Its IUPAC name is trans-(3R,9R)-3,9-diamino-1,7-diazacyclododecane-2,8-dione.

Molecular Properties

Compound Nametrans-(3R,9R)-3,9-diamino-1,7-diazacyclododecane-2,8-dione
PubChem CID101477400
Molecular FormulaC10H20N4O2
Molecular Weight228.30 g/mol
Exact Mass228.16
IUPAC Nametrans-(3R,9R)-3,9-diamino-1,7-diazacyclododecane-2,8-dione
SMILESN[C@@H]1CCCNC(=O)[C@H](N)CCCNC1=O
InChIInChI=1S/C10H20N4O2/c11-7-3-1-5-13-10(16)8(12)4-2-6-14-9(7)15/h7-8H,1-6,11-12H2,(H,13,16)(H,14,15)/t7-,8-/m1/s1
InChIKeyNWDFWCXKIDTJBA-HTQZYQBOSA-N
XLogP-1.55
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,9R)-3,9-diamino-1,7-diazacyclododecane-2,8-dione?
The IUPAC name of trans-(3R,9R)-3,9-diamino-1,7-diazacyclododecane-2,8-dione (CID 101477400) is trans-(3R,9R)-3,9-diamino-1,7-diazacyclododecane-2,8-dione.
What is the SMILES notation for trans-(3R,9R)-3,9-diamino-1,7-diazacyclododecane-2,8-dione?
The canonical SMILES for trans-(3R,9R)-3,9-diamino-1,7-diazacyclododecane-2,8-dione is N[C@@H]1CCCNC(=O)[C@H](N)CCCNC1=O.
What is the InChIKey of trans-(3R,9R)-3,9-diamino-1,7-diazacyclododecane-2,8-dione?
The InChIKey is NWDFWCXKIDTJBA-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H20N4O2/c11-7-3-1-5-13-10(16)8(12)4-2-6-14-9(7)15/h7-8H,1-6,11-12H2,(H,13,16)(H,14,15)/t7-,8-/m1/s1.
What are the key properties of trans-(3R,9R)-3,9-diamino-1,7-diazacyclododecane-2,8-dione?
trans-(3R,9R)-3,9-diamino-1,7-diazacyclododecane-2,8-dione has a molecular weight of 228.30 g/mol, XLogP of -1.55, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,9R)-3,9-diamino-1,7-diazacyclododecane-2,8-dione is sourced from PubChem (CID 101477400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).