2-[(5-methoxy-3-pyridinyl)methyl-methylcarbamoyl]spiro[3.3]heptane-2-carboxylic acid

C17H22N2O4 — CID 166275620

IUPAC2-[(5-methoxy-3-pyridinyl)methyl-methylcarbamoyl]spiro[3.3]heptane-2-carboxylic acid
SMILESCOc1cncc(CN(C)C(=O)C2(C(=O)O)CC3(CCC3)C2)c1
InChIInChI=1S/C17H22N2O4/c1-19(9-12-6-13(23-2)8-18-7-12)14(20)17(15(21)22)10-16(11-17)4-3-5-16/h6-8H,3-5,9-11H2,1-2H3,(H,21,22)
InChIKeyCKBMLENHIBQXIZ-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.08
Rot. Bonds5

About 2-[(5-methoxy-3-pyridinyl)methyl-methylcarbamoyl]spiro[3.3]heptane-2-carboxylic acid

2-[(5-methoxy-3-pyridinyl)methyl-methylcarbamoyl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 166275620) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[(5-methoxy-3-pyridinyl)methyl-methylcarbamoyl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(5-methoxy-3-pyridinyl)methyl-methylcarbamoyl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID166275620
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-[(5-methoxy-3-pyridinyl)methyl-methylcarbamoyl]spiro[3.3]heptane-2-carboxylic acid
SMILESCOc1cncc(CN(C)C(=O)C2(C(=O)O)CC3(CCC3)C2)c1
InChIInChI=1S/C17H22N2O4/c1-19(9-12-6-13(23-2)8-18-7-12)14(20)17(15(21)22)10-16(11-17)4-3-5-16/h6-8H,3-5,9-11H2,1-2H3,(H,21,22)
InChIKeyCKBMLENHIBQXIZ-UHFFFAOYSA-N
XLogP2.08
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(5-methoxy-3-pyridinyl)methyl]-N-methylbut-2-ynamide
CID 146102156
(E)-4-(dimethylamino)-N-[(5-methoxy-3-pyridinyl)methyl]-N-methylbut-2-enamide
CID 146098059
1-amino-N-[(4-methoxyphenyl)methyl]-N-methylcyclopentane-1-carboxamide
CID 54869116
1-[(2-methoxyphenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62095246
1-[methyl-[(4-methylphenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 62095554
1-amino-N-[(4-methoxyphenyl)methyl]-N-methylcyclopropane-1-carboxamide
CID 65465742
1-[(3,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181912
1-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 119279477
2-(2,5-dimethoxyphenyl)-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 78806852
1-[3-[(3,5-dimethoxyphenyl)methyl]azetidine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 146134432
(5S,7R)-N-[(5-methoxy-3-pyridinyl)methyl]-N,1,5,7-tetramethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
CID 146111176
4-(5-methoxy-3-pyridinyl)butan-2-one
CID 69229885

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-3-pyridinyl)methyl-methylcarbamoyl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 2-[(5-methoxy-3-pyridinyl)methyl-methylcarbamoyl]spiro[3.3]heptane-2-carboxylic acid (CID 166275620) is 2-[(5-methoxy-3-pyridinyl)methyl-methylcarbamoyl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 2-[(5-methoxy-3-pyridinyl)methyl-methylcarbamoyl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 2-[(5-methoxy-3-pyridinyl)methyl-methylcarbamoyl]spiro[3.3]heptane-2-carboxylic acid is COc1cncc(CN(C)C(=O)C2(C(=O)O)CC3(CCC3)C2)c1.
What is the InChIKey of 2-[(5-methoxy-3-pyridinyl)methyl-methylcarbamoyl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is CKBMLENHIBQXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-19(9-12-6-13(23-2)8-18-7-12)14(20)17(15(21)22)10-16(11-17)4-3-5-16/h6-8H,3-5,9-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[(5-methoxy-3-pyridinyl)methyl-methylcarbamoyl]spiro[3.3]heptane-2-carboxylic acid?
2-[(5-methoxy-3-pyridinyl)methyl-methylcarbamoyl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-3-pyridinyl)methyl-methylcarbamoyl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 166275620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).