(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide

C26H28N4O3 — CID 92572593

About (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92572593) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 92572593
• Molecular Formula: C26H28N4O3
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.22
• IUPAC Name: (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
• SMILES: NC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(Cc2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C26H28N4O3/c27-25(31)26(13-20-4-1-2-5-22(20)21-14-28-18-29-15-21)8-3-9-30(17-26)16-19-6-7-23-24(12-19)33-11-10-32-23/h1-2,4-7,12,14-15,18H,3,8-11,13,16-17H2,(H2,27,31)/t26-/m0/s1
• InChIKey: NAJIVXFAESGXLP-SANMLTNESA-N
• XLogP: 3.22
• TPSA: 90.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide (CID 92572593) is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide is NC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(Cc2ccc3c(c2)OCCO3)C1.

What is the InChIKey of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

The InChIKey is NAJIVXFAESGXLP-SANMLTNESA-N. The full InChI is InChI=1S/C26H28N4O3/c27-25(31)26(13-20-4-1-2-5-22(20)21-14-28-18-29-15-21)8-3-9-30(17-26)16-19-6-7-23-24(12-19)33-11-10-32-23/h1-2,4-7,12,14-15,18H,3,8-11,13,16-17H2,(H2,27,31)/t26-/m0/s1.

What are the key properties of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92572593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).