3-(dimethylamino)-1-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]prop-2-en-1-one

C30H32N2O2 — CID 123800423

About 3-(dimethylamino)-1-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]prop-2-en-1-one

3-(dimethylamino)-1-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]prop-2-en-1-one (PubChem CID 123800423) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-(dimethylamino)-1-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(dimethylamino)-1-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]prop-2-en-1-one
• PubChem CID: 123800423
• Molecular Formula: C30H32N2O2
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.25
• IUPAC Name: 3-(dimethylamino)-1-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]prop-2-en-1-one
• SMILES: CN(C)C=CC(=O)c1ccc([C@]2(c3ccc(OCc4ccccn4)cc3)CC3CC[C@@H]2C3)cc1
• InChI: InChI=1S/C30H32N2O2/c1-32(2)18-16-29(33)23-7-10-24(11-8-23)30(20-22-6-9-26(30)19-22)25-12-14-28(15-13-25)34-21-27-5-3-4-17-31-27/h3-5,7-8,10-18,22,26H,6,9,19-21H2,1-2H3/t22?,26-,30+/m1/s1
• InChIKey: JFHYVSREYKKKJM-DVCSDVLYSA-N
• XLogP: 6.02
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]prop-2-en-1-one?

The IUPAC name of 3-(dimethylamino)-1-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]prop-2-en-1-one (CID 123800423) is 3-(dimethylamino)-1-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]prop-2-en-1-one.

What is the SMILES notation for 3-(dimethylamino)-1-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]prop-2-en-1-one?

The canonical SMILES for 3-(dimethylamino)-1-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]prop-2-en-1-one is CN(C)C=CC(=O)c1ccc([C@]2(c3ccc(OCc4ccccn4)cc3)CC3CC[C@@H]2C3)cc1.

What is the InChIKey of 3-(dimethylamino)-1-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]prop-2-en-1-one?

The InChIKey is JFHYVSREYKKKJM-DVCSDVLYSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-32(2)18-16-29(33)23-7-10-24(11-8-23)30(20-22-6-9-26(30)19-22)25-12-14-28(15-13-25)34-21-27-5-3-4-17-31-27/h3-5,7-8,10-18,22,26H,6,9,19-21H2,1-2H3/t22?,26-,30+/m1/s1.

What are the key properties of 3-(dimethylamino)-1-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]prop-2-en-1-one?

3-(dimethylamino)-1-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]prop-2-en-1-one has a molecular weight of 452.60 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)-1-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 123800423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).