[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-2-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-4-pyridinyl]methanone

C32H45N3O4 — CID 58035193

About [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-2-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-4-pyridinyl]methanone

[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-2-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-4-pyridinyl]methanone (PubChem CID 58035193) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-2-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-4-pyridinyl]methanone.

Molecular Properties

• Compound Name: [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-2-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-4-pyridinyl]methanone
• PubChem CID: 58035193
• Molecular Formula: C32H45N3O4
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.34
• IUPAC Name: [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-2-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-4-pyridinyl]methanone
• SMILES: CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2ccnc(CC[C@H]3CCC[C@@H](c4ccc(C)cc4)O3)c2C)CC1
• InChI: InChI=1S/C32H45N3O4/c1-22-7-9-24(10-8-22)30-6-4-5-26(39-30)11-12-28-23(2)27(13-17-33-28)32(36)35-18-14-25(15-19-35)34-29-16-20-38-21-31(29)37-3/h7-10,13,17,25-26,29-31,34H,4-6,11-12,14-16,18-21H2,1-3H3/t26-,29+,30+,31-/m1/s1
• InChIKey: YPOPDBYZZXZSIA-GDZAYFCTSA-N
• XLogP: 4.94
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-2-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-4-pyridinyl]methanone?

The IUPAC name of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-2-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-4-pyridinyl]methanone (CID 58035193) is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-2-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-4-pyridinyl]methanone.

What is the SMILES notation for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-2-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-4-pyridinyl]methanone?

The canonical SMILES for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-2-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-4-pyridinyl]methanone is CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2ccnc(CC[C@H]3CCC[C@@H](c4ccc(C)cc4)O3)c2C)CC1.

What is the InChIKey of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-2-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-4-pyridinyl]methanone?

The InChIKey is YPOPDBYZZXZSIA-GDZAYFCTSA-N. The full InChI is InChI=1S/C32H45N3O4/c1-22-7-9-24(10-8-22)30-6-4-5-26(39-30)11-12-28-23(2)27(13-17-33-28)32(36)35-18-14-25(15-19-35)34-29-16-20-38-21-31(29)37-3/h7-10,13,17,25-26,29-31,34H,4-6,11-12,14-16,18-21H2,1-3H3/t26-,29+,30+,31-/m1/s1.

What are the key properties of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-2-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-4-pyridinyl]methanone?

[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-2-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-4-pyridinyl]methanone has a molecular weight of 535.73 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-2-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-4-pyridinyl]methanone is sourced from PubChem (CID 58035193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).