3-[6-[[(1S,3S)-3-aminocyclopentyl]methyl]-3-pyridinyl]-1,5-dimethylpyridin-2-one;tetrakis(carbon dioxide);1,5-dimethyl-3-[6-[[(1S,3S)-3-methylcyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1,5-dimethyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one

C88H101N13O12S2 — CID 159944978

IUPAC3-[6-[[(1S,3S)-3-aminocyclopentyl]methyl]-3-pyridinyl]-1,5-dimethylpyridin-2-one;tetrakis(carbon dioxide);1,5-dimethyl-3-[6-[[(1S,3S)-3-methylcyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1,5-dimethyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one
SMILESCSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-c4cc(C)cn(C)c4=O)cn3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-c4cccn(C)c4=O)cn3)C2)nc1.Cc1cc(-c2ccc(C[C@H]3CC[C@H](C)C3)nc2)c(=O)n(C)c1.Cc1cc(-c2ccc(C[C@H]3CC[C@H](N)C3)nc2)c(=O)n(C)c1.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C24H28N4OS.C23H26N4OS.C19H24N2O.C18H23N3O.4CO2/c1-16-8-22(24(29)28(2)15-16)19-6-7-20(25-12-19)10-17-4-5-18(9-17)11-23-26-13-21(30-3)14-27-23;1-27-9-3-4-21(23(27)28)18-7-8-19(24-13-18)11-16-5-6-17(10-16)12-22-25-14-20(29-2)15-26-22;1-13-4-5-15(8-13)10-17-7-6-16(11-20-17)18-9-14(2)12-21(3)19(18)22;1-12-7-17(18(22)21(2)11-12)14-4-6-16(20-10-14)9-13-3-5-15(19)8-13;4*2-1-3/h6-8,12-15,17-18H,4-5,9-11H2,1-3H3;3-4,7-9,13-17H,5-6,10-12H2,1-2H3;6-7,9,11-13,15H,4-5,8,10H2,1-3H3;4,6-7,10-11,13,15H,3,5,8-9,19H2,1-2H3;;;;/t17-,18-;16-,17-;2*13-,15-;;;;/m0000..../s1
InChIKeyOBJFXGYLVIHYPD-IBSBVDCRSA-N
MW1596.99 g/mol
LogP12.46
Rot. Bonds18

About 3-[6-[[(1S,3S)-3-aminocyclopentyl]methyl]-3-pyridinyl]-1,5-dimethylpyridin-2-one;tetrakis(carbon dioxide);1,5-dimethyl-3-[6-[[(1S,3S)-3-methylcyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1,5-dimethyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one

3-[6-[[(1S,3S)-3-aminocyclopentyl]methyl]-3-pyridinyl]-1,5-dimethylpyridin-2-one;tetrakis(carbon dioxide);1,5-dimethyl-3-[6-[[(1S,3S)-3-methylcyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1,5-dimethyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one (PubChem CID 159944978) has the molecular formula C88H101N13O12S2 and a molecular weight of 1596.99 g/mol. Its IUPAC name is 3-[6-[[(1S,3S)-3-aminocyclopentyl]methyl]-3-pyridinyl]-1,5-dimethylpyridin-2-one;tetrakis(carbon dioxide);1,5-dimethyl-3-[6-[[(1S,3S)-3-methylcyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1,5-dimethyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one.

Molecular Properties

Compound Name3-[6-[[(1S,3S)-3-aminocyclopentyl]methyl]-3-pyridinyl]-1,5-dimethylpyridin-2-one;tetrakis(carbon dioxide);1,5-dimethyl-3-[6-[[(1S,3S)-3-methylcyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1,5-dimethyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one
PubChem CID159944978
Molecular FormulaC88H101N13O12S2
Molecular Weight1596.99 g/mol
Exact Mass1595.71
IUPAC Name3-[6-[[(1S,3S)-3-aminocyclopentyl]methyl]-3-pyridinyl]-1,5-dimethylpyridin-2-one;tetrakis(carbon dioxide);1,5-dimethyl-3-[6-[[(1S,3S)-3-methylcyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1,5-dimethyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one
SMILESCSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-c4cc(C)cn(C)c4=O)cn3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-c4cccn(C)c4=O)cn3)C2)nc1.Cc1cc(-c2ccc(C[C@H]3CC[C@H](C)C3)nc2)c(=O)n(C)c1.Cc1cc(-c2ccc(C[C@H]3CC[C@H](N)C3)nc2)c(=O)n(C)c1.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C24H28N4OS.C23H26N4OS.C19H24N2O.C18H23N3O.4CO2/c1-16-8-22(24(29)28(2)15-16)19-6-7-20(25-12-19)10-17-4-5-18(9-17)11-23-26-13-21(30-3)14-27-23;1-27-9-3-4-21(23(27)28)18-7-8-19(24-13-18)11-16-5-6-17(10-16)12-22-25-14-20(29-2)15-26-22;1-13-4-5-15(8-13)10-17-7-6-16(11-20-17)18-9-14(2)12-21(3)19(18)22;1-12-7-17(18(22)21(2)11-12)14-4-6-16(20-10-14)9-13-3-5-15(19)8-13;4*2-1-3/h6-8,12-15,17-18H,4-5,9-11H2,1-3H3;3-4,7-9,13-17H,5-6,10-12H2,1-2H3;6-7,9,11-13,15H,4-5,8,10H2,1-3H3;4,6-7,10-11,13,15H,3,5,8-9,19H2,1-2H3;;;;/t17-,18-;16-,17-;2*13-,15-;;;;/m0000..../s1
InChIKeyOBJFXGYLVIHYPD-IBSBVDCRSA-N
XLogP12.46
TPSA353.70 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001596.99
LogP ≤ 512.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Analyze 3-[6-[[(1S,3S)-3-aminocyclopentyl]methyl]-3-pyridinyl]-1,5-dimethylpyridin-2-one;tetrakis(carbon dioxide);1,5-dimethyl-3-[6-[[(1S,3S)-3-methylcyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1,5-dimethyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1-methyl-3-[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 3-[6-[[(1S,3S)-3-aminocyclopentyl]methyl]-3-pyridinyl]-1,5-dimethylpyridin-2-one;tetrakis(carbon dioxide);1,5-dimethyl-3-[6-[[(1S,3S)-3-methylcyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1,5-dimethyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one?
The IUPAC name of 3-[6-[[(1S,3S)-3-aminocyclopentyl]methyl]-3-pyridinyl]-1,5-dimethylpyridin-2-one;tetrakis(carbon dioxide);1,5-dimethyl-3-[6-[[(1S,3S)-3-methylcyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1,5-dimethyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one (CID 159944978) is 3-[6-[[(1S,3S)-3-aminocyclopentyl]methyl]-3-pyridinyl]-1,5-dimethylpyridin-2-one;tetrakis(carbon dioxide);1,5-dimethyl-3-[6-[[(1S,3S)-3-methylcyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1,5-dimethyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one.
What is the SMILES notation for 3-[6-[[(1S,3S)-3-aminocyclopentyl]methyl]-3-pyridinyl]-1,5-dimethylpyridin-2-one;tetrakis(carbon dioxide);1,5-dimethyl-3-[6-[[(1S,3S)-3-methylcyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1,5-dimethyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one?
The canonical SMILES for 3-[6-[[(1S,3S)-3-aminocyclopentyl]methyl]-3-pyridinyl]-1,5-dimethylpyridin-2-one;tetrakis(carbon dioxide);1,5-dimethyl-3-[6-[[(1S,3S)-3-methylcyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1,5-dimethyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one is CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-c4cc(C)cn(C)c4=O)cn3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-c4cccn(C)c4=O)cn3)C2)nc1.Cc1cc(-c2ccc(C[C@H]3CC[C@H](C)C3)nc2)c(=O)n(C)c1.Cc1cc(-c2ccc(C[C@H]3CC[C@H](N)C3)nc2)c(=O)n(C)c1.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of 3-[6-[[(1S,3S)-3-aminocyclopentyl]methyl]-3-pyridinyl]-1,5-dimethylpyridin-2-one;tetrakis(carbon dioxide);1,5-dimethyl-3-[6-[[(1S,3S)-3-methylcyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1,5-dimethyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one?
The InChIKey is OBJFXGYLVIHYPD-IBSBVDCRSA-N. The full InChI is InChI=1S/C24H28N4OS.C23H26N4OS.C19H24N2O.C18H23N3O.4CO2/c1-16-8-22(24(29)28(2)15-16)19-6-7-20(25-12-19)10-17-4-5-18(9-17)11-23-26-13-21(30-3)14-27-23;1-27-9-3-4-21(23(27)28)18-7-8-19(24-13-18)11-16-5-6-17(10-16)12-22-25-14-20(29-2)15-26-22;1-13-4-5-15(8-13)10-17-7-6-16(11-20-17)18-9-14(2)12-21(3)19(18)22;1-12-7-17(18(22)21(2)11-12)14-4-6-16(20-10-14)9-13-3-5-15(19)8-13;4*2-1-3/h6-8,12-15,17-18H,4-5,9-11H2,1-3H3;3-4,7-9,13-17H,5-6,10-12H2,1-2H3;6-7,9,11-13,15H,4-5,8,10H2,1-3H3;4,6-7,10-11,13,15H,3,5,8-9,19H2,1-2H3;;;;/t17-,18-;16-,17-;2*13-,15-;;;;/m0000..../s1.
What are the key properties of 3-[6-[[(1S,3S)-3-aminocyclopentyl]methyl]-3-pyridinyl]-1,5-dimethylpyridin-2-one;tetrakis(carbon dioxide);1,5-dimethyl-3-[6-[[(1S,3S)-3-methylcyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1,5-dimethyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one?
3-[6-[[(1S,3S)-3-aminocyclopentyl]methyl]-3-pyridinyl]-1,5-dimethylpyridin-2-one;tetrakis(carbon dioxide);1,5-dimethyl-3-[6-[[(1S,3S)-3-methylcyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1,5-dimethyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one has a molecular weight of 1596.99 g/mol, XLogP of 12.46, 18 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1S,3S)-3-aminocyclopentyl]methyl]-3-pyridinyl]-1,5-dimethylpyridin-2-one;tetrakis(carbon dioxide);1,5-dimethyl-3-[6-[[(1S,3S)-3-methylcyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1,5-dimethyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one is sourced from PubChem (CID 159944978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).