[(3S)-3-cyclohexylpyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone

C28H37N3O2 — CID 42522345

About [(3S)-3-cyclohexylpyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone

[(3S)-3-cyclohexylpyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone (PubChem CID 42522345) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is [(3S)-3-cyclohexylpyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-cyclohexylpyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone
• PubChem CID: 42522345
• Molecular Formula: C28H37N3O2
• Molecular Weight: 447.62 g/mol
• Exact Mass: 447.29
• IUPAC Name: [(3S)-3-cyclohexylpyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone
• SMILES: O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1CC[C@@H](C2CCCCC2)C1
• InChI: InChI=1S/C28H37N3O2/c32-28(31-19-13-24(20-31)22-6-2-1-3-7-22)23-9-11-26(12-10-23)33-27-14-17-30(18-15-27)21-25-8-4-5-16-29-25/h4-5,8-12,16,22,24,27H,1-3,6-7,13-15,17-21H2/t24-/m1/s1
• InChIKey: LXLQMACMPUZGNK-XMMPIXPASA-N
• XLogP: 5.17
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.62
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyclohexylpyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone?

The IUPAC name of [(3S)-3-cyclohexylpyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone (CID 42522345) is [(3S)-3-cyclohexylpyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone.

What is the SMILES notation for [(3S)-3-cyclohexylpyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone?

The canonical SMILES for [(3S)-3-cyclohexylpyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone is O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1CC[C@@H](C2CCCCC2)C1.

What is the InChIKey of [(3S)-3-cyclohexylpyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone?

The InChIKey is LXLQMACMPUZGNK-XMMPIXPASA-N. The full InChI is InChI=1S/C28H37N3O2/c32-28(31-19-13-24(20-31)22-6-2-1-3-7-22)23-9-11-26(12-10-23)33-27-14-17-30(18-15-27)21-25-8-4-5-16-29-25/h4-5,8-12,16,22,24,27H,1-3,6-7,13-15,17-21H2/t24-/m1/s1.

What are the key properties of [(3S)-3-cyclohexylpyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone?

[(3S)-3-cyclohexylpyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone has a molecular weight of 447.62 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-cyclohexylpyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone is sourced from PubChem (CID 42522345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).