(8aR,11aS)-1,2,3,4,5,6,7,8a,9,10,11,11a-dodecahydrocyclopenta[b][1,5]diazecin-8-one

C11H20N2O — CID 110201558

IUPAC(8aR,11aS)-1,2,3,4,5,6,7,8a,9,10,11,11a-dodecahydrocyclopenta[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN[C@H]2CCC[C@@H]12
InChIInChI=1S/C11H20N2O/c14-11-9-5-4-6-10(9)12-7-2-1-3-8-13-11/h9-10,12H,1-8H2,(H,13,14)/t9-,10+/m1/s1
InChIKeyGKQRVYMFPYYGOO-ZJUUUORDSA-N
MW196.29 g/mol
LogP1.04
Rot. Bonds

About (8aR,11aS)-1,2,3,4,5,6,7,8a,9,10,11,11a-dodecahydrocyclopenta[b][1,5]diazecin-8-one

(8aR,11aS)-1,2,3,4,5,6,7,8a,9,10,11,11a-dodecahydrocyclopenta[b][1,5]diazecin-8-one (PubChem CID 110201558) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is (8aR,11aS)-1,2,3,4,5,6,7,8a,9,10,11,11a-dodecahydrocyclopenta[b][1,5]diazecin-8-one.

Molecular Properties

Compound Name(8aR,11aS)-1,2,3,4,5,6,7,8a,9,10,11,11a-dodecahydrocyclopenta[b][1,5]diazecin-8-one
PubChem CID110201558
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name(8aR,11aS)-1,2,3,4,5,6,7,8a,9,10,11,11a-dodecahydrocyclopenta[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN[C@H]2CCC[C@@H]12
InChIInChI=1S/C11H20N2O/c14-11-9-5-4-6-10(9)12-7-2-1-3-8-13-11/h9-10,12H,1-8H2,(H,13,14)/t9-,10+/m1/s1
InChIKeyGKQRVYMFPYYGOO-ZJUUUORDSA-N
XLogP1.04
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8aR,11aS)-1,2,3,4,5,6,7,8a,9,10,11,11a-dodecahydrocyclopenta[b][1,5]diazecin-8-one?
The IUPAC name of (8aR,11aS)-1,2,3,4,5,6,7,8a,9,10,11,11a-dodecahydrocyclopenta[b][1,5]diazecin-8-one (CID 110201558) is (8aR,11aS)-1,2,3,4,5,6,7,8a,9,10,11,11a-dodecahydrocyclopenta[b][1,5]diazecin-8-one.
What is the SMILES notation for (8aR,11aS)-1,2,3,4,5,6,7,8a,9,10,11,11a-dodecahydrocyclopenta[b][1,5]diazecin-8-one?
The canonical SMILES for (8aR,11aS)-1,2,3,4,5,6,7,8a,9,10,11,11a-dodecahydrocyclopenta[b][1,5]diazecin-8-one is O=C1NCCCCCN[C@H]2CCC[C@@H]12.
What is the InChIKey of (8aR,11aS)-1,2,3,4,5,6,7,8a,9,10,11,11a-dodecahydrocyclopenta[b][1,5]diazecin-8-one?
The InChIKey is GKQRVYMFPYYGOO-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H20N2O/c14-11-9-5-4-6-10(9)12-7-2-1-3-8-13-11/h9-10,12H,1-8H2,(H,13,14)/t9-,10+/m1/s1.
What are the key properties of (8aR,11aS)-1,2,3,4,5,6,7,8a,9,10,11,11a-dodecahydrocyclopenta[b][1,5]diazecin-8-one?
(8aR,11aS)-1,2,3,4,5,6,7,8a,9,10,11,11a-dodecahydrocyclopenta[b][1,5]diazecin-8-one has a molecular weight of 196.29 g/mol, XLogP of 1.04, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,11aS)-1,2,3,4,5,6,7,8a,9,10,11,11a-dodecahydrocyclopenta[b][1,5]diazecin-8-one is sourced from PubChem (CID 110201558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).