formic acid;methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate

C17H28N4O5 — CID 172911669

IUPACformic acid;methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate
SMILESCCn1cncc1CN1C[C@H](NC(C)=O)CC[C@H](C(=O)OC)C1.O=CO
InChIInChI=1S/C16H26N4O3.CH2O2/c1-4-20-11-17-7-15(20)10-19-8-13(16(22)23-3)5-6-14(9-19)18-12(2)21;2-1-3/h7,11,13-14H,4-6,8-10H2,1-3H3,(H,18,21);1H,(H,2,3)/t13-,14+;/m0./s1
InChIKeyWUEZBXATAVQMGT-LMRHVHIWSA-N
MW368.43 g/mol
LogP0.49
Rot. Bonds5

About formic acid;methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate

formic acid;methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate (PubChem CID 172911669) has the molecular formula C17H28N4O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is formic acid;methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate.

Molecular Properties

Compound Nameformic acid;methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate
PubChem CID172911669
Molecular FormulaC17H28N4O5
Molecular Weight368.43 g/mol
Exact Mass368.21
IUPAC Nameformic acid;methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate
SMILESCCn1cncc1CN1C[C@H](NC(C)=O)CC[C@H](C(=O)OC)C1.O=CO
InChIInChI=1S/C16H26N4O3.CH2O2/c1-4-20-11-17-7-15(20)10-19-8-13(16(22)23-3)5-6-14(9-19)18-12(2)21;2-1-3/h7,11,13-14H,4-6,8-10H2,1-3H3,(H,18,21);1H,(H,2,3)/t13-,14+;/m0./s1
InChIKeyWUEZBXATAVQMGT-LMRHVHIWSA-N
XLogP0.49
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze formic acid;methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate with MolForge

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Related Compounds

1-[[2-(Dimethylamino)-3-methylimidazol-4-yl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123080
cis-(1R,3S)-3-[(3-ethylimidazol-4-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid;formic acid
CID 154906253
rel-(3R,6S)-1-acetyl-6-amino-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-azepanecarboxamide dihydrochloride
CID 165420957
(3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide;dihydrochloride
CID 166599878
methyl rel-(3S,6R)-6-(acetylamino)-1-[3-(1H-imidazol-1-yl)propyl]-3-azepanecarboxylate
CID 172422057
methyl rel-(3S,6R)-6-(acetylamino)-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-azepanecarboxylate formate
CID 172667005

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate?
The IUPAC name of formic acid;methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate (CID 172911669) is formic acid;methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate.
What is the SMILES notation for formic acid;methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate?
The canonical SMILES for formic acid;methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate is CCn1cncc1CN1C[C@H](NC(C)=O)CC[C@H](C(=O)OC)C1.O=CO.
What is the InChIKey of formic acid;methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate?
The InChIKey is WUEZBXATAVQMGT-LMRHVHIWSA-N. The full InChI is InChI=1S/C16H26N4O3.CH2O2/c1-4-20-11-17-7-15(20)10-19-8-13(16(22)23-3)5-6-14(9-19)18-12(2)21;2-1-3/h7,11,13-14H,4-6,8-10H2,1-3H3,(H,18,21);1H,(H,2,3)/t13-,14+;/m0./s1.
What are the key properties of formic acid;methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate?
formic acid;methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate is sourced from PubChem (CID 172911669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).