N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide

C23H31N3O4 — CID 110074296

IUPACN-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1CC(=O)NC[C@]1(C)CCC[C@@H](O)C[C@H](c2ccccc2)C1
InChIInChI=1S/C23H31N3O4/c1-15-19(21(29)26-22(30)25-15)12-20(28)24-14-23(2)10-6-9-18(27)11-17(13-23)16-7-4-3-5-8-16/h3-5,7-8,17-18,27H,6,9-14H2,1-2H3,(H,24,28)(H2,25,26,29,30)/t17-,18+,23+/m0/s1
InChIKeyHRMGDDWBHJBVKR-YZZKKUAISA-N
MW413.52 g/mol
LogP2.15
Rot. Bonds5

About N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide

N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide (PubChem CID 110074296) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
PubChem CID110074296
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC NameN-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1CC(=O)NC[C@]1(C)CCC[C@@H](O)C[C@H](c2ccccc2)C1
InChIInChI=1S/C23H31N3O4/c1-15-19(21(29)26-22(30)25-15)12-20(28)24-14-23(2)10-6-9-18(27)11-17(13-23)16-7-4-3-5-8-16/h3-5,7-8,17-18,27H,6,9-14H2,1-2H3,(H,24,28)(H2,25,26,29,30)/t17-,18+,23+/m0/s1
InChIKeyHRMGDDWBHJBVKR-YZZKKUAISA-N
XLogP2.15
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The IUPAC name of N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide (CID 110074296) is N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide is Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NC[C@]1(C)CCC[C@@H](O)C[C@H](c2ccccc2)C1.
What is the InChIKey of N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The InChIKey is HRMGDDWBHJBVKR-YZZKKUAISA-N. The full InChI is InChI=1S/C23H31N3O4/c1-15-19(21(29)26-22(30)25-15)12-20(28)24-14-23(2)10-6-9-18(27)11-17(13-23)16-7-4-3-5-8-16/h3-5,7-8,17-18,27H,6,9-14H2,1-2H3,(H,24,28)(H2,25,26,29,30)/t17-,18+,23+/m0/s1.
What are the key properties of N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide has a molecular weight of 413.52 g/mol, XLogP of 2.15, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide is sourced from PubChem (CID 110074296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).