(E)-1-[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-pyridin-3-ylprop-2-en-1-one

C23H27N3O2 — CID 29102845

About (E)-1-[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-pyridin-3-ylprop-2-en-1-one

(E)-1-[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 29102845) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (E)-1-[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-pyridin-3-ylprop-2-en-1-one
• PubChem CID: 29102845
• Molecular Formula: C23H27N3O2
• Molecular Weight: 377.49 g/mol
• Exact Mass: 377.21
• IUPAC Name: (E)-1-[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-pyridin-3-ylprop-2-en-1-one
• SMILES: CN(C)[C@@H]1c2ccccc2C2(CCN(C(=O)/C=C/c3cccnc3)CC2)[C@H]1O
• InChI: InChI=1S/C23H27N3O2/c1-25(2)21-18-7-3-4-8-19(18)23(22(21)28)11-14-26(15-12-23)20(27)10-9-17-6-5-13-24-16-17/h3-10,13,16,21-22,28H,11-12,14-15H2,1-2H3/b10-9+/t21-,22+/m1/s1
• InChIKey: NAIBXWHPUPIMEM-BBDDESMNSA-N
• XLogP: 2.63
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.49
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
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 (E)-1-[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-pyridin-3-ylprop-2-en-1-one?

The IUPAC name of (E)-1-[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-pyridin-3-ylprop-2-en-1-one (CID 29102845) is (E)-1-[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-pyridin-3-ylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-pyridin-3-ylprop-2-en-1-one?

The canonical SMILES for (E)-1-[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-pyridin-3-ylprop-2-en-1-one is CN(C)[C@@H]1c2ccccc2C2(CCN(C(=O)/C=C/c3cccnc3)CC2)[C@H]1O.

What is the InChIKey of (E)-1-[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-pyridin-3-ylprop-2-en-1-one?

The InChIKey is NAIBXWHPUPIMEM-BBDDESMNSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-25(2)21-18-7-3-4-8-19(18)23(22(21)28)11-14-26(15-12-23)20(27)10-9-17-6-5-13-24-16-17/h3-10,13,16,21-22,28H,11-12,14-15H2,1-2H3/b10-9+/t21-,22+/m1/s1.

What are the key properties of (E)-1-[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-pyridin-3-ylprop-2-en-1-one?

(E)-1-[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 377.49 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 29102845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).