1-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid

C18H16N2O5 — CID 154746744

IUPAC1-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2cccc(-c3ccc4c(c3)OCCO4)n2)CC1
InChIInChI=1S/C18H16N2O5/c21-16(18(6-7-18)17(22)23)20-15-3-1-2-12(19-15)11-4-5-13-14(10-11)25-9-8-24-13/h1-5,10H,6-9H2,(H,22,23)(H,19,20,21)
InChIKeyMOIBXIYQZGNVMW-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.32
Rot. Bonds4

About 1-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid

1-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 154746744) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 1-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID154746744
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name1-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2cccc(-c3ccc4c(c3)OCCO4)n2)CC1
InChIInChI=1S/C18H16N2O5/c21-16(18(6-7-18)17(22)23)20-15-3-1-2-12(19-15)11-4-5-13-14(10-11)25-9-8-24-13/h1-5,10H,6-9H2,(H,22,23)(H,19,20,21)
InChIKeyMOIBXIYQZGNVMW-UHFFFAOYSA-N
XLogP2.32
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-3-(methylamino)propanamide
CID 167960960
(2S)-2-amino-N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-3,3-dimethylbutanamide
CID 119881910
N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119881915
N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]morpholine-3-carboxamide;dihydrochloride
CID 119881889
(2S)-2-amino-N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-4-methylpentanamide
CID 119881938
(2R,3S)-N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-2-methylmorpholine-3-carboxamide
CID 120941450
4-amino-N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-3-methoxybutanamide;dihydrochloride
CID 120596723
(2S)-N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 99805629
1-[(6-methyl-2-pyridinyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62097117
3-(difluoromethylsulfanyl)-N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]thiophene-2-carboxamide
CID 86900283
methyl (3S)-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 99805623
N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide
CID 167916257

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 154746744) is 1-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)Nc2cccc(-c3ccc4c(c3)OCCO4)n2)CC1.
What is the InChIKey of 1-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is MOIBXIYQZGNVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c21-16(18(6-7-18)17(22)23)20-15-3-1-2-12(19-15)11-4-5-13-14(10-11)25-9-8-24-13/h1-5,10H,6-9H2,(H,22,23)(H,19,20,21).
What are the key properties of 1-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid?
1-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 340.34 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 154746744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).