(4aR,8aS)-6-[4-[(R)-[3-[6-[2-(2-aminoethoxy)ethoxy]-4-oxohexoxy]phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

C37H51N3O7 — CID 165104430

About (4aR,8aS)-6-[4-[(R)-[3-[6-[2-(2-aminoethoxy)ethoxy]-4-oxohexoxy]phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

(4aR,8aS)-6-[4-[(R)-[3-[6-[2-(2-aminoethoxy)ethoxy]-4-oxohexoxy]phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 165104430) has the molecular formula C37H51N3O7 and a molecular weight of 649.83 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[(R)-[3-[6-[2-(2-aminoethoxy)ethoxy]-4-oxohexoxy]phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

• Compound Name: (4aR,8aS)-6-[4-[(R)-[3-[6-[2-(2-aminoethoxy)ethoxy]-4-oxohexoxy]phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
• PubChem CID: 165104430
• Molecular Formula: C37H51N3O7
• Molecular Weight: 649.83 g/mol
• Exact Mass: 649.37
• IUPAC Name: (4aR,8aS)-6-[4-[(R)-[3-[6-[2-(2-aminoethoxy)ethoxy]-4-oxohexoxy]phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
• SMILES: NCCOCCOCCC(=O)CCCOc1cccc(C(c2ccccc2)C2CCN(C(=O)N3CC[C@@H]4OCC(=O)C[C@@H]4C3)CC2)c1
• InChI: InChI=1S/C37H51N3O7/c38-15-21-45-23-22-44-20-14-32(41)9-5-19-46-34-10-4-8-30(25-34)36(28-6-2-1-3-7-28)29-11-16-39(17-12-29)37(43)40-18-13-35-31(26-40)24-33(42)27-47-35/h1-4,6-8,10,25,29,31,35-36H,5,9,11-24,26-27,38H2/t31-,35+,36?/m1/s1
• InChIKey: YWUQTHACKHMUND-CHJPYABQSA-N
• XLogP: 4.44
• TPSA: 120.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.83
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[(R)-[3-[6-[2-(2-aminoethoxy)ethoxy]-4-oxohexoxy]phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?

The IUPAC name of (4aR,8aS)-6-[4-[(R)-[3-[6-[2-(2-aminoethoxy)ethoxy]-4-oxohexoxy]phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 165104430) is (4aR,8aS)-6-[4-[(R)-[3-[6-[2-(2-aminoethoxy)ethoxy]-4-oxohexoxy]phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

What is the SMILES notation for (4aR,8aS)-6-[4-[(R)-[3-[6-[2-(2-aminoethoxy)ethoxy]-4-oxohexoxy]phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?

The canonical SMILES for (4aR,8aS)-6-[4-[(R)-[3-[6-[2-(2-aminoethoxy)ethoxy]-4-oxohexoxy]phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is NCCOCCOCCC(=O)CCCOc1cccc(C(c2ccccc2)C2CCN(C(=O)N3CC[C@@H]4OCC(=O)C[C@@H]4C3)CC2)c1.

What is the InChIKey of (4aR,8aS)-6-[4-[(R)-[3-[6-[2-(2-aminoethoxy)ethoxy]-4-oxohexoxy]phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?

The InChIKey is YWUQTHACKHMUND-CHJPYABQSA-N. The full InChI is InChI=1S/C37H51N3O7/c38-15-21-45-23-22-44-20-14-32(41)9-5-19-46-34-10-4-8-30(25-34)36(28-6-2-1-3-7-28)29-11-16-39(17-12-29)37(43)40-18-13-35-31(26-40)24-33(42)27-47-35/h1-4,6-8,10,25,29,31,35-36H,5,9,11-24,26-27,38H2/t31-,35+,36?/m1/s1.

What are the key properties of (4aR,8aS)-6-[4-[(R)-[3-[6-[2-(2-aminoethoxy)ethoxy]-4-oxohexoxy]phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?

(4aR,8aS)-6-[4-[(R)-[3-[6-[2-(2-aminoethoxy)ethoxy]-4-oxohexoxy]phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 649.83 g/mol, XLogP of 4.44, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,8aS)-6-[4-[(R)-[3-[6-[2-(2-aminoethoxy)ethoxy]-4-oxohexoxy]phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 165104430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).