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

C29H30N4O2S — CID 158252114

IUPAC1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
SMILESCSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4ccc(OCc5ccccc5)cc4=O)cn3)C2)nc1
InChIInChI=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
InChIKeyBNTWTSBPEPJERA-GOTSBHOMSA-N
MW498.65 g/mol
LogP5.52
Rot. Bonds9

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 Name1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
PubChem CID158252114
Molecular FormulaC29H30N4O2S
Molecular Weight498.65 g/mol
Exact Mass498.21
IUPAC Name1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
SMILESCSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4ccc(OCc5ccccc5)cc4=O)cn3)C2)nc1
InChIInChI=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
InChIKeyBNTWTSBPEPJERA-GOTSBHOMSA-N
XLogP5.52
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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).