5-hydroxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one

C45H50N8O4S2 — CID 159668313

IUPAC5-hydroxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one
SMILESCOc1ccc(=O)n(-c2ccc(C[C@H]3CC[C@H](Cc4ncc(SC)cn4)C3)nc2)c1.CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4cc(O)ccc4=O)cn3)C2)nc1
InChIInChI=1S/C23H26N4O2S.C22H24N4O2S/c1-29-20-7-8-23(28)27(15-20)19-6-5-18(24-12-19)10-16-3-4-17(9-16)11-22-25-13-21(30-2)14-26-22;1-29-20-12-24-21(25-13-20)10-16-3-2-15(8-16)9-17-4-5-18(11-23-17)26-14-19(27)6-7-22(26)28/h5-8,12-17H,3-4,9-11H2,1-2H3;4-7,11-16,27H,2-3,8-10H2,1H3/t16-,17-;15-,16-/m00/s1
InChIKeyMTRUKBXAVAKNLL-YTFFXPRXSA-N
MW831.08 g/mol
LogP7.61
Rot. Bonds13

About 5-hydroxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one

5-hydroxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one (PubChem CID 159668313) has the molecular formula C45H50N8O4S2 and a molecular weight of 831.08 g/mol. Its IUPAC name is 5-hydroxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one.

Molecular Properties

Compound Name5-hydroxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one
PubChem CID159668313
Molecular FormulaC45H50N8O4S2
Molecular Weight831.08 g/mol
Exact Mass830.34
IUPAC Name5-hydroxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one
SMILESCOc1ccc(=O)n(-c2ccc(C[C@H]3CC[C@H](Cc4ncc(SC)cn4)C3)nc2)c1.CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4cc(O)ccc4=O)cn3)C2)nc1
InChIInChI=1S/C23H26N4O2S.C22H24N4O2S/c1-29-20-7-8-23(28)27(15-20)19-6-5-18(24-12-19)10-16-3-4-17(9-16)11-22-25-13-21(30-2)14-26-22;1-29-20-12-24-21(25-13-20)10-16-3-2-15(8-16)9-17-4-5-18(11-23-17)26-14-19(27)6-7-22(26)28/h5-8,12-17H,3-4,9-11H2,1-2H3;4-7,11-16,27H,2-3,8-10H2,1H3/t16-,17-;15-,16-/m00/s1
InChIKeyMTRUKBXAVAKNLL-YTFFXPRXSA-N
XLogP7.61
TPSA150.80 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.08
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 5-hydroxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one?
The IUPAC name of 5-hydroxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one (CID 159668313) is 5-hydroxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one.
What is the SMILES notation for 5-hydroxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one?
The canonical SMILES for 5-hydroxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one is COc1ccc(=O)n(-c2ccc(C[C@H]3CC[C@H](Cc4ncc(SC)cn4)C3)nc2)c1.CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4cc(O)ccc4=O)cn3)C2)nc1.
What is the InChIKey of 5-hydroxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one?
The InChIKey is MTRUKBXAVAKNLL-YTFFXPRXSA-N. The full InChI is InChI=1S/C23H26N4O2S.C22H24N4O2S/c1-29-20-7-8-23(28)27(15-20)19-6-5-18(24-12-19)10-16-3-4-17(9-16)11-22-25-13-21(30-2)14-26-22;1-29-20-12-24-21(25-13-20)10-16-3-2-15(8-16)9-17-4-5-18(11-23-17)26-14-19(27)6-7-22(26)28/h5-8,12-17H,3-4,9-11H2,1-2H3;4-7,11-16,27H,2-3,8-10H2,1H3/t16-,17-;15-,16-/m00/s1.
What are the key properties of 5-hydroxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one?
5-hydroxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one has a molecular weight of 831.08 g/mol, XLogP of 7.61, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one is sourced from PubChem (CID 159668313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).