(5S)-N-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C20H25N3O — CID 166949754

IUPAC(5S)-N-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)(NC(=O)C1C2CNC[C@@H]21)c1cc2c3c(cccn13)CCC2
InChIInChI=1S/C20H25N3O/c1-20(2,22-19(24)17-14-10-21-11-15(14)17)16-9-13-6-3-5-12-7-4-8-23(16)18(12)13/h4,7-9,14-15,17,21H,3,5-6,10-11H2,1-2H3,(H,22,24)/t14-,15?,17?/m0/s1
InChIKeyRGLKLSZZLWWQCY-UQPPLGOBSA-N
MW323.44 g/mol
LogP2.24
Rot. Bonds3

About (5S)-N-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

(5S)-N-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 166949754) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is (5S)-N-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(5S)-N-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID166949754
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name(5S)-N-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)(NC(=O)C1C2CNC[C@@H]21)c1cc2c3c(cccn13)CCC2
InChIInChI=1S/C20H25N3O/c1-20(2,22-19(24)17-14-10-21-11-15(14)17)16-9-13-6-3-5-12-7-4-8-23(16)18(12)13/h4,7-9,14-15,17,21H,3,5-6,10-11H2,1-2H3,(H,22,24)/t14-,15?,17?/m0/s1
InChIKeyRGLKLSZZLWWQCY-UQPPLGOBSA-N
XLogP2.24
TPSA45.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5S)-N-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (5S)-N-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 166949754) is (5S)-N-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (5S)-N-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (5S)-N-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is CC(C)(NC(=O)C1C2CNC[C@@H]21)c1cc2c3c(cccn13)CCC2.
What is the InChIKey of (5S)-N-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is RGLKLSZZLWWQCY-UQPPLGOBSA-N. The full InChI is InChI=1S/C20H25N3O/c1-20(2,22-19(24)17-14-10-21-11-15(14)17)16-9-13-6-3-5-12-7-4-8-23(16)18(12)13/h4,7-9,14-15,17,21H,3,5-6,10-11H2,1-2H3,(H,22,24)/t14-,15?,17?/m0/s1.
What are the key properties of (5S)-N-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
(5S)-N-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 323.44 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 166949754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).