1-[(3-cyclopropylimidazol-4-yl)methyl]azepane-2-carboxylic acid

C14H21N3O2 — CID 66141272

IUPAC1-[(3-cyclopropylimidazol-4-yl)methyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1Cc1cncn1C1CC1
InChIInChI=1S/C14H21N3O2/c18-14(19)13-4-2-1-3-7-16(13)9-12-8-15-10-17(12)11-5-6-11/h8,10-11,13H,1-7,9H2,(H,18,19)
InChIKeyVLOSKWKLZIWENZ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.05
Rot. Bonds4

About 1-[(3-cyclopropylimidazol-4-yl)methyl]azepane-2-carboxylic acid

1-[(3-cyclopropylimidazol-4-yl)methyl]azepane-2-carboxylic acid (PubChem CID 66141272) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[(3-cyclopropylimidazol-4-yl)methyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-cyclopropylimidazol-4-yl)methyl]azepane-2-carboxylic acid
PubChem CID66141272
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-[(3-cyclopropylimidazol-4-yl)methyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1Cc1cncn1C1CC1
InChIInChI=1S/C14H21N3O2/c18-14(19)13-4-2-1-3-7-16(13)9-12-8-15-10-17(12)11-5-6-11/h8,10-11,13H,1-7,9H2,(H,18,19)
InChIKeyVLOSKWKLZIWENZ-UHFFFAOYSA-N
XLogP2.05
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(3-cyclopropylimidazol-4-yl)methyl]azepan-2-yl]propan-2-one
CID 79559770
1-[(3-ethylimidazol-4-yl)methyl]azepane-2-carboxylic acid
CID 66132706
1-[(3-cyclopropylimidazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351450
1-[(3-cyclopropylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 66140474
1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid
CID 64562578
1-[(3-cyclopropylimidazol-4-yl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 66142457
1-(3-cyclohexylimidazol-4-yl)propan-2-one
CID 83882909
1-[(5-tert-butyl-3-pyridinyl)methyl]azepane-2-carboxylic acid
CID 167861858
2-[1-[(3-cyclopropylimidazol-4-yl)methyl]pyrrolidin-3-yl]acetic acid
CID 66141891
1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-2-carboxylic acid
CID 71649579
1-(quinoxalin-2-ylmethyl)piperidine-2-carboxylic acid
CID 3611610
1-[(4aR,7aS)-1-[(3-cyclopentylimidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
CID 133135256

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyclopropylimidazol-4-yl)methyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(3-cyclopropylimidazol-4-yl)methyl]azepane-2-carboxylic acid (CID 66141272) is 1-[(3-cyclopropylimidazol-4-yl)methyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(3-cyclopropylimidazol-4-yl)methyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(3-cyclopropylimidazol-4-yl)methyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1Cc1cncn1C1CC1.
What is the InChIKey of 1-[(3-cyclopropylimidazol-4-yl)methyl]azepane-2-carboxylic acid?
The InChIKey is VLOSKWKLZIWENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c18-14(19)13-4-2-1-3-7-16(13)9-12-8-15-10-17(12)11-5-6-11/h8,10-11,13H,1-7,9H2,(H,18,19).
What are the key properties of 1-[(3-cyclopropylimidazol-4-yl)methyl]azepane-2-carboxylic acid?
1-[(3-cyclopropylimidazol-4-yl)methyl]azepane-2-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyclopropylimidazol-4-yl)methyl]azepane-2-carboxylic acid is sourced from PubChem (CID 66141272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).