1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one

C29H30N4O2S — CID 158252114

About 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one

1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one (PubChem CID 158252114) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one.

Molecular Properties

• Compound Name: 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
• PubChem CID: 158252114
• Molecular Formula: C29H30N4O2S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.21
• IUPAC Name: 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
• SMILES: CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4ccc(OCc5ccccc5)cc4=O)cn3)C2)nc1
• InChI: InChI=1S/C29H30N4O2S/c1-36-27-18-31-28(32-19-27)15-23-8-7-22(13-23)14-24-9-10-25(17-30-24)33-12-11-26(16-29(33)34)35-20-21-5-3-2-4-6-21/h2-6,9-12,16-19,22-23H,7-8,13-15,20H2,1H3/t22-,23-/m0/s1
• InChIKey: BNTWTSBPEPJERA-GOTSBHOMSA-N
• XLogP: 5.52
• TPSA: 69.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one?

The IUPAC name of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one (CID 158252114) is 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one.

What is the SMILES notation for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one?

The canonical SMILES for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one is CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4ccc(OCc5ccccc5)cc4=O)cn3)C2)nc1.

What is the InChIKey of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one?

The InChIKey is BNTWTSBPEPJERA-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H30N4O2S/c1-36-27-18-31-28(32-19-27)15-23-8-7-22(13-23)14-24-9-10-25(17-30-24)33-12-11-26(16-29(33)34)35-20-21-5-3-2-4-6-21/h2-6,9-12,16-19,22-23H,7-8,13-15,20H2,1H3/t22-,23-/m0/s1.

What are the key properties of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one?

1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one has a molecular weight of 498.65 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one is sourced from PubChem (CID 158252114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).