ethyl (4S)-4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate

C18H30N4O2 — CID 78318449

IUPACethyl (4S)-4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](N2CCC(c3nccn3C)CC2)CC1
InChIInChI=1S/C18H30N4O2/c1-3-24-18(23)22-10-4-5-16(8-13-22)21-11-6-15(7-12-21)17-19-9-14-20(17)2/h9,14-16H,3-8,10-13H2,1-2H3/t16-/m0/s1
InChIKeyCWPDWYYRSQNBJF-INIZCTEOSA-N
MW334.46 g/mol
LogP2.61
Rot. Bonds3

About ethyl (4S)-4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate

ethyl (4S)-4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318449) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is ethyl (4S)-4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318449
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Nameethyl (4S)-4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](N2CCC(c3nccn3C)CC2)CC1
InChIInChI=1S/C18H30N4O2/c1-3-24-18(23)22-10-4-5-16(8-13-22)21-11-6-15(7-12-21)17-19-9-14-20(17)2/h9,14-16H,3-8,10-13H2,1-2H3/t16-/m0/s1
InChIKeyCWPDWYYRSQNBJF-INIZCTEOSA-N
XLogP2.61
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl (4S)-4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate (CID 78318449) is ethyl (4S)-4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl (4S)-4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl (4S)-4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCC[C@H](N2CCC(c3nccn3C)CC2)CC1.
What is the InChIKey of ethyl (4S)-4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is CWPDWYYRSQNBJF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-3-24-18(23)22-10-4-5-16(8-13-22)21-11-6-15(7-12-21)17-19-9-14-20(17)2/h9,14-16H,3-8,10-13H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl (4S)-4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate?
ethyl (4S)-4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).