2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone

C29H40ClN5O3 — CID 124999778

About 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone

2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 124999778) has the molecular formula C29H40ClN5O3 and a molecular weight of 542.12 g/mol. Its IUPAC name is 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
• PubChem CID: 124999778
• Molecular Formula: C29H40ClN5O3
• Molecular Weight: 542.12 g/mol
• Exact Mass: 541.28
• IUPAC Name: 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
• SMILES: Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3cnc(N4CCCCC4)nc3)C2)ccc1Cl
• InChI: InChI=1S/C29H40ClN5O3/c1-23-16-25(6-7-26(23)30)38-22-29(17-27(36)34-12-14-37-15-13-34)8-5-9-33(21-29)20-24-18-31-28(32-19-24)35-10-3-2-4-11-35/h6-7,16,18-19H,2-5,8-15,17,20-22H2,1H3/t29-/m0/s1
• InChIKey: RRBMVBVOQCBCLC-LJAQVGFWSA-N
• XLogP: 4.34
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.12
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone (CID 124999778) is 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone is Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3cnc(N4CCCCC4)nc3)C2)ccc1Cl.

What is the InChIKey of 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?

The InChIKey is RRBMVBVOQCBCLC-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H40ClN5O3/c1-23-16-25(6-7-26(23)30)38-22-29(17-27(36)34-12-14-37-15-13-34)8-5-9-33(21-29)20-24-18-31-28(32-19-24)35-10-3-2-4-11-35/h6-7,16,18-19H,2-5,8-15,17,20-22H2,1H3/t29-/m0/s1.

What are the key properties of 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?

2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 542.12 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 124999778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).