methyl 3-[3-(morpholine-4-carbonyl)-1-adamantyl]adamantane-1-carboxylate

C27H39NO4 — CID 58493892

IUPACmethyl 3-[3-(morpholine-4-carbonyl)-1-adamantyl]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)CC(C14CC5CC(CC(C(=O)N6CCOCC6)(C5)C1)C4)(C3)C2
InChIInChI=1S/C27H39NO4/c1-31-23(30)25-10-20-7-21(11-25)15-27(14-20,17-25)26-12-18-6-19(13-26)9-24(8-18,16-26)22(29)28-2-4-32-5-3-28/h18-21H,2-17H2,1H3
InChIKeyKJRUODXMKLDHTP-UHFFFAOYSA-N
MW441.61 g/mol
LogP4.19
Rot. Bonds3

About methyl 3-[3-(morpholine-4-carbonyl)-1-adamantyl]adamantane-1-carboxylate

methyl 3-[3-(morpholine-4-carbonyl)-1-adamantyl]adamantane-1-carboxylate (PubChem CID 58493892) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is methyl 3-[3-(morpholine-4-carbonyl)-1-adamantyl]adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(morpholine-4-carbonyl)-1-adamantyl]adamantane-1-carboxylate
PubChem CID58493892
Molecular FormulaC27H39NO4
Molecular Weight441.61 g/mol
Exact Mass441.29
IUPAC Namemethyl 3-[3-(morpholine-4-carbonyl)-1-adamantyl]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)CC(C14CC5CC(CC(C(=O)N6CCOCC6)(C5)C1)C4)(C3)C2
InChIInChI=1S/C27H39NO4/c1-31-23(30)25-10-20-7-21(11-25)15-27(14-20,17-25)26-12-18-6-19(13-26)9-24(8-18,16-26)22(29)28-2-4-32-5-3-28/h18-21H,2-17H2,1H3
InChIKeyKJRUODXMKLDHTP-UHFFFAOYSA-N
XLogP4.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(morpholine-4-carbonyl)-1-adamantyl]adamantane-1-carboxylate?
The IUPAC name of methyl 3-[3-(morpholine-4-carbonyl)-1-adamantyl]adamantane-1-carboxylate (CID 58493892) is methyl 3-[3-(morpholine-4-carbonyl)-1-adamantyl]adamantane-1-carboxylate.
What is the SMILES notation for methyl 3-[3-(morpholine-4-carbonyl)-1-adamantyl]adamantane-1-carboxylate?
The canonical SMILES for methyl 3-[3-(morpholine-4-carbonyl)-1-adamantyl]adamantane-1-carboxylate is COC(=O)C12CC3CC(C1)CC(C14CC5CC(CC(C(=O)N6CCOCC6)(C5)C1)C4)(C3)C2.
What is the InChIKey of methyl 3-[3-(morpholine-4-carbonyl)-1-adamantyl]adamantane-1-carboxylate?
The InChIKey is KJRUODXMKLDHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO4/c1-31-23(30)25-10-20-7-21(11-25)15-27(14-20,17-25)26-12-18-6-19(13-26)9-24(8-18,16-26)22(29)28-2-4-32-5-3-28/h18-21H,2-17H2,1H3.
What are the key properties of methyl 3-[3-(morpholine-4-carbonyl)-1-adamantyl]adamantane-1-carboxylate?
methyl 3-[3-(morpholine-4-carbonyl)-1-adamantyl]adamantane-1-carboxylate has a molecular weight of 441.61 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(morpholine-4-carbonyl)-1-adamantyl]adamantane-1-carboxylate is sourced from PubChem (CID 58493892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).