1-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one

C23H25N3OS — CID 157399978

IUPAC1-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one
SMILESCSc1ccc(C[C@H]2CC[C@H](Cc3ccc(-n4ccccc4=O)cn3)C2)nc1
InChIInChI=1S/C23H25N3OS/c1-28-22-10-8-20(25-16-22)14-18-6-5-17(12-18)13-19-7-9-21(15-24-19)26-11-3-2-4-23(26)27/h2-4,7-11,15-18H,5-6,12-14H2,1H3/t17-,18-/m0/s1
InChIKeyBNANYNQWRIPFMB-ROUUACIJSA-N
MW391.54 g/mol
LogP4.55
Rot. Bonds6

About 1-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one

1-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one (PubChem CID 157399978) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one.

Molecular Properties

Compound Name1-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one
PubChem CID157399978
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name1-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one
SMILESCSc1ccc(C[C@H]2CC[C@H](Cc3ccc(-n4ccccc4=O)cn3)C2)nc1
InChIInChI=1S/C23H25N3OS/c1-28-22-10-8-20(25-16-22)14-18-6-5-17(12-18)13-19-7-9-21(15-24-19)26-11-3-2-4-23(26)27/h2-4,7-11,15-18H,5-6,12-14H2,1H3/t17-,18-/m0/s1
InChIKeyBNANYNQWRIPFMB-ROUUACIJSA-N
XLogP4.55
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one?
The IUPAC name of 1-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one (CID 157399978) is 1-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one.
What is the SMILES notation for 1-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one?
The canonical SMILES for 1-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one is CSc1ccc(C[C@H]2CC[C@H](Cc3ccc(-n4ccccc4=O)cn3)C2)nc1.
What is the InChIKey of 1-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one?
The InChIKey is BNANYNQWRIPFMB-ROUUACIJSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-28-22-10-8-20(25-16-22)14-18-6-5-17(12-18)13-19-7-9-21(15-24-19)26-11-3-2-4-23(26)27/h2-4,7-11,15-18H,5-6,12-14H2,1H3/t17-,18-/m0/s1.
What are the key properties of 1-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one?
1-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one has a molecular weight of 391.54 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one is sourced from PubChem (CID 157399978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).