[(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C29H40N2O4 — CID 23930963

About [(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 23930963) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is [(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
• PubChem CID: 23930963
• Molecular Formula: C29H40N2O4
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.30
• IUPAC Name: [(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
• SMILES: C#Cc1ccc([C@@H]2C=C(C(=O)N3CCC(N4CCCCC4)CC3)O[C@H](OCC)[C@H]2CCCO)cc1
• InChI: InChI=1S/C29H40N2O4/c1-3-22-10-12-23(13-11-22)26-21-27(35-29(34-4-2)25(26)9-8-20-32)28(33)31-18-14-24(15-19-31)30-16-6-5-7-17-30/h1,10-13,21,24-26,29,32H,4-9,14-20H2,2H3/t25-,26-,29-/m0/s1
• InChIKey: KIEXMNVJFWBRQM-ZEZDXWPOSA-N
• XLogP: 3.89
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

The IUPAC name of [(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 23930963) is [(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

The canonical SMILES for [(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is C#Cc1ccc([C@@H]2C=C(C(=O)N3CCC(N4CCCCC4)CC3)O[C@H](OCC)[C@H]2CCCO)cc1.

What is the InChIKey of [(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

The InChIKey is KIEXMNVJFWBRQM-ZEZDXWPOSA-N. The full InChI is InChI=1S/C29H40N2O4/c1-3-22-10-12-23(13-11-22)26-21-27(35-29(34-4-2)25(26)9-8-20-32)28(33)31-18-14-24(15-19-31)30-16-6-5-7-17-30/h1,10-13,21,24-26,29,32H,4-9,14-20H2,2H3/t25-,26-,29-/m0/s1.

What are the key properties of [(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

[(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 480.65 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 23930963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).