1-(4-methoxypyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C14H19N3O3 — CID 43378920

IUPAC1-(4-methoxypyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOc1ccnc(N2C(C(=O)O)CC3CCCCC32)n1
InChIInChI=1S/C14H19N3O3/c1-20-12-6-7-15-14(16-12)17-10-5-3-2-4-9(10)8-11(17)13(18)19/h6-7,9-11H,2-5,8H2,1H3,(H,18,19)
InChIKeyFMATUAVUNBRUQR-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.71
Rot. Bonds3

About 1-(4-methoxypyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(4-methoxypyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 43378920) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(4-methoxypyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxypyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID43378920
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-(4-methoxypyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOc1ccnc(N2C(C(=O)O)CC3CCCCC32)n1
InChIInChI=1S/C14H19N3O3/c1-20-12-6-7-15-14(16-12)17-10-5-3-2-4-9(10)8-11(17)13(18)19/h6-7,9-11H,2-5,8H2,1H3,(H,18,19)
InChIKeyFMATUAVUNBRUQR-UHFFFAOYSA-N
XLogP1.71
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-methoxypyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-Pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16792063
(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 30121070
(2R,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 30121073
(2S,3aR,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 30121076
(2R,3aR,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 30121078
1-(4-Methoxypyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 43378911
2-Cyclohexyl-2-[(4-methoxypyrimidin-2-yl)amino]acetic acid
CID 54901729
4-[(4-Methoxypyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 54921379
2-(Cyclopropylcarbonyl)-8-(4-methoxy-2-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56902848
1-Pyrimidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61252401
1-[(4-Methoxypyrimidin-2-yl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 61289574
1-[(4-Methoxypyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61289787

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxypyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(4-methoxypyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 43378920) is 1-(4-methoxypyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(4-methoxypyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(4-methoxypyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is COc1ccnc(N2C(C(=O)O)CC3CCCCC32)n1.
What is the InChIKey of 1-(4-methoxypyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is FMATUAVUNBRUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-20-12-6-7-15-14(16-12)17-10-5-3-2-4-9(10)8-11(17)13(18)19/h6-7,9-11H,2-5,8H2,1H3,(H,18,19).
What are the key properties of 1-(4-methoxypyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(4-methoxypyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxypyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 43378920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).