bis(carbon dioxide);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

C49H54N8O6S2 — CID 165075692

IUPACbis(carbon dioxide);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.O=C=O.O=C=O
InChIInChI=1S/C24H28N4OS.C23H26N4OS.2CO2/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;2*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;;/t17-,18-;16-,17-;;/m00../s1
InChIKeyUGNQWTYPMZMPDJ-QOUYVXQBSA-N
MW915.16 g/mol
LogP7.46
Rot. Bonds12

About bis(carbon dioxide);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

bis(carbon dioxide);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 165075692) has the molecular formula C49H54N8O6S2 and a molecular weight of 915.16 g/mol. Its IUPAC name is bis(carbon dioxide);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 Namebis(carbon dioxide);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 CID165075692
Molecular FormulaC49H54N8O6S2
Molecular Weight915.16 g/mol
Exact Mass914.36
IUPAC Namebis(carbon dioxide);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.O=C=O.O=C=O
InChIInChI=1S/C24H28N4OS.C23H26N4OS.2CO2/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;2*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;;/t17-,18-;16-,17-;;/m00../s1
InChIKeyUGNQWTYPMZMPDJ-QOUYVXQBSA-N
XLogP7.46
TPSA189.62 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.16
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze bis(carbon dioxide);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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);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 bis(carbon dioxide);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 165075692) is bis(carbon dioxide);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 bis(carbon dioxide);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 bis(carbon dioxide);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.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);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 UGNQWTYPMZMPDJ-QOUYVXQBSA-N. The full InChI is InChI=1S/C24H28N4OS.C23H26N4OS.2CO2/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;2*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;;/t17-,18-;16-,17-;;/m00../s1.
What are the key properties of bis(carbon dioxide);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?
bis(carbon dioxide);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 915.16 g/mol, XLogP of 7.46, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);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 165075692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).