(3S,5S,9S)-5-(quinolin-5-ylmethylamino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

C20H22N4O2 — CID 126461972

IUPAC(3S,5S,9S)-5-(quinolin-5-ylmethylamino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
SMILESO=C1[C@@H]2C[C@H](NCc3cccc4ncccc34)CN2C(=O)[C@@H]2CCCN12
InChIInChI=1S/C20H22N4O2/c25-19-17-7-3-9-23(17)20(26)18-10-14(12-24(18)19)22-11-13-4-1-6-16-15(13)5-2-8-21-16/h1-2,4-6,8,14,17-18,22H,3,7,9-12H2/t14-,17-,18-/m0/s1
InChIKeyDWHFIOWATRXRLW-WBAXXEDZSA-N
MW350.42 g/mol
LogP1.30
Rot. Bonds3

About (3S,5S,9S)-5-(quinolin-5-ylmethylamino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

(3S,5S,9S)-5-(quinolin-5-ylmethylamino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione (PubChem CID 126461972) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3S,5S,9S)-5-(quinolin-5-ylmethylamino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione.

Molecular Properties

Compound Name(3S,5S,9S)-5-(quinolin-5-ylmethylamino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
PubChem CID126461972
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(3S,5S,9S)-5-(quinolin-5-ylmethylamino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
SMILESO=C1[C@@H]2C[C@H](NCc3cccc4ncccc34)CN2C(=O)[C@@H]2CCCN12
InChIInChI=1S/C20H22N4O2/c25-19-17-7-3-9-23(17)20(26)18-10-14(12-24(18)19)22-11-13-4-1-6-16-15(13)5-2-8-21-16/h1-2,4-6,8,14,17-18,22H,3,7,9-12H2/t14-,17-,18-/m0/s1
InChIKeyDWHFIOWATRXRLW-WBAXXEDZSA-N
XLogP1.30
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,9S)-5-(quinolin-5-ylmethylamino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
The IUPAC name of (3S,5S,9S)-5-(quinolin-5-ylmethylamino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione (CID 126461972) is (3S,5S,9S)-5-(quinolin-5-ylmethylamino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione.
What is the SMILES notation for (3S,5S,9S)-5-(quinolin-5-ylmethylamino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
The canonical SMILES for (3S,5S,9S)-5-(quinolin-5-ylmethylamino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione is O=C1[C@@H]2C[C@H](NCc3cccc4ncccc34)CN2C(=O)[C@@H]2CCCN12.
What is the InChIKey of (3S,5S,9S)-5-(quinolin-5-ylmethylamino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
The InChIKey is DWHFIOWATRXRLW-WBAXXEDZSA-N. The full InChI is InChI=1S/C20H22N4O2/c25-19-17-7-3-9-23(17)20(26)18-10-14(12-24(18)19)22-11-13-4-1-6-16-15(13)5-2-8-21-16/h1-2,4-6,8,14,17-18,22H,3,7,9-12H2/t14-,17-,18-/m0/s1.
What are the key properties of (3S,5S,9S)-5-(quinolin-5-ylmethylamino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
(3S,5S,9S)-5-(quinolin-5-ylmethylamino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione has a molecular weight of 350.42 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,9S)-5-(quinolin-5-ylmethylamino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione is sourced from PubChem (CID 126461972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).