(3S,11S)-3-anilino-1,9-diazabicyclo[9.3.0]tetradecane-2,10-dione

C18H25N3O2 — CID 162417307

IUPAC(3S,11S)-3-anilino-1,9-diazabicyclo[9.3.0]tetradecane-2,10-dione
SMILESO=C1NCCCCC[C@H](Nc2ccccc2)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C18H25N3O2/c22-17-16-11-7-13-21(16)18(23)15(10-5-2-6-12-19-17)20-14-8-3-1-4-9-14/h1,3-4,8-9,15-16,20H,2,5-7,10-13H2,(H,19,22)/t15-,16-/m0/s1
InChIKeyDFUUHINKJJLYDT-HOTGVXAUSA-N
MW315.42 g/mol
LogP2.15
Rot. Bonds2

About (3S,11S)-3-anilino-1,9-diazabicyclo[9.3.0]tetradecane-2,10-dione

(3S,11S)-3-anilino-1,9-diazabicyclo[9.3.0]tetradecane-2,10-dione (PubChem CID 162417307) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (3S,11S)-3-anilino-1,9-diazabicyclo[9.3.0]tetradecane-2,10-dione.

Molecular Properties

Compound Name(3S,11S)-3-anilino-1,9-diazabicyclo[9.3.0]tetradecane-2,10-dione
PubChem CID162417307
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(3S,11S)-3-anilino-1,9-diazabicyclo[9.3.0]tetradecane-2,10-dione
SMILESO=C1NCCCCC[C@H](Nc2ccccc2)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C18H25N3O2/c22-17-16-11-7-13-21(16)18(23)15(10-5-2-6-12-19-17)20-14-8-3-1-4-9-14/h1,3-4,8-9,15-16,20H,2,5-7,10-13H2,(H,19,22)/t15-,16-/m0/s1
InChIKeyDFUUHINKJJLYDT-HOTGVXAUSA-N
XLogP2.15
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,11S)-3-anilino-1,9-diazabicyclo[9.3.0]tetradecane-2,10-dione?
The IUPAC name of (3S,11S)-3-anilino-1,9-diazabicyclo[9.3.0]tetradecane-2,10-dione (CID 162417307) is (3S,11S)-3-anilino-1,9-diazabicyclo[9.3.0]tetradecane-2,10-dione.
What is the SMILES notation for (3S,11S)-3-anilino-1,9-diazabicyclo[9.3.0]tetradecane-2,10-dione?
The canonical SMILES for (3S,11S)-3-anilino-1,9-diazabicyclo[9.3.0]tetradecane-2,10-dione is O=C1NCCCCC[C@H](Nc2ccccc2)C(=O)N2CCC[C@@H]12.
What is the InChIKey of (3S,11S)-3-anilino-1,9-diazabicyclo[9.3.0]tetradecane-2,10-dione?
The InChIKey is DFUUHINKJJLYDT-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H25N3O2/c22-17-16-11-7-13-21(16)18(23)15(10-5-2-6-12-19-17)20-14-8-3-1-4-9-14/h1,3-4,8-9,15-16,20H,2,5-7,10-13H2,(H,19,22)/t15-,16-/m0/s1.
What are the key properties of (3S,11S)-3-anilino-1,9-diazabicyclo[9.3.0]tetradecane-2,10-dione?
(3S,11S)-3-anilino-1,9-diazabicyclo[9.3.0]tetradecane-2,10-dione has a molecular weight of 315.42 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,11S)-3-anilino-1,9-diazabicyclo[9.3.0]tetradecane-2,10-dione is sourced from PubChem (CID 162417307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).