bicyclo[3.1.1]hepta-1(6),2,4-triene;4-[(1R,5S)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide

C22H27N3O2 — CID 175071094

IUPACbicyclo[3.1.1]hepta-1(6),2,4-triene;4-[(1R,5S)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide
SMILESCOC1(c2ccnc(C(N)=O)c2)[C@@H]2CCC[C@H]1CNC2.c1cc2cc(c1)C2
InChIInChI=1S/C15H21N3O2.C7H6/c1-20-15(10-5-6-18-13(7-10)14(16)19)11-3-2-4-12(15)9-17-8-11;1-2-6-4-7(3-1)5-6/h5-7,11-12,17H,2-4,8-9H2,1H3,(H2,16,19);1-4H,5H2/t11-,12+,15?;
InChIKeyBLNYRCRTPWDSGW-OWYYFDEQSA-N
MW365.48 g/mol
LogP2.63
Rot. Bonds3

About bicyclo[3.1.1]hepta-1(6),2,4-triene;4-[(1R,5S)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide

bicyclo[3.1.1]hepta-1(6),2,4-triene;4-[(1R,5S)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide (PubChem CID 175071094) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is bicyclo[3.1.1]hepta-1(6),2,4-triene;4-[(1R,5S)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Namebicyclo[3.1.1]hepta-1(6),2,4-triene;4-[(1R,5S)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide
PubChem CID175071094
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Namebicyclo[3.1.1]hepta-1(6),2,4-triene;4-[(1R,5S)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide
SMILESCOC1(c2ccnc(C(N)=O)c2)[C@@H]2CCC[C@H]1CNC2.c1cc2cc(c1)C2
InChIInChI=1S/C15H21N3O2.C7H6/c1-20-15(10-5-6-18-13(7-10)14(16)19)11-3-2-4-12(15)9-17-8-11;1-2-6-4-7(3-1)5-6/h5-7,11-12,17H,2-4,8-9H2,1H3,(H2,16,19);1-4H,5H2/t11-,12+,15?;
InChIKeyBLNYRCRTPWDSGW-OWYYFDEQSA-N
XLogP2.63
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze bicyclo[3.1.1]hepta-1(6),2,4-triene;4-[(1R,5S)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.1]hepta-1(6),2,4-triene;4-[(1R,5S)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide?
The IUPAC name of bicyclo[3.1.1]hepta-1(6),2,4-triene;4-[(1R,5S)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide (CID 175071094) is bicyclo[3.1.1]hepta-1(6),2,4-triene;4-[(1R,5S)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide.
What is the SMILES notation for bicyclo[3.1.1]hepta-1(6),2,4-triene;4-[(1R,5S)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide?
The canonical SMILES for bicyclo[3.1.1]hepta-1(6),2,4-triene;4-[(1R,5S)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide is COC1(c2ccnc(C(N)=O)c2)[C@@H]2CCC[C@H]1CNC2.c1cc2cc(c1)C2.
What is the InChIKey of bicyclo[3.1.1]hepta-1(6),2,4-triene;4-[(1R,5S)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide?
The InChIKey is BLNYRCRTPWDSGW-OWYYFDEQSA-N. The full InChI is InChI=1S/C15H21N3O2.C7H6/c1-20-15(10-5-6-18-13(7-10)14(16)19)11-3-2-4-12(15)9-17-8-11;1-2-6-4-7(3-1)5-6/h5-7,11-12,17H,2-4,8-9H2,1H3,(H2,16,19);1-4H,5H2/t11-,12+,15?;.
What are the key properties of bicyclo[3.1.1]hepta-1(6),2,4-triene;4-[(1R,5S)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide?
bicyclo[3.1.1]hepta-1(6),2,4-triene;4-[(1R,5S)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.1]hepta-1(6),2,4-triene;4-[(1R,5S)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide is sourced from PubChem (CID 175071094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).