1-[2-(adamantane-1-carbonylamino)acetyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide

C27H37N3O4 — CID 86768111

IUPAC1-[2-(adamantane-1-carbonylamino)acetyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCN(C(=O)CNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1
InChIInChI=1S/C27H37N3O4/c1-34-23-4-2-3-18(12-23)16-28-25(32)22-5-7-30(8-6-22)24(31)17-29-26(33)27-13-19-9-20(14-27)11-21(10-19)15-27/h2-4,12,19-22H,5-11,13-17H2,1H3,(H,28,32)(H,29,33)
InChIKeyNBZJMJBOINMJGY-UHFFFAOYSA-N
MW467.61 g/mol
LogP2.88
Rot. Bonds7

About 1-[2-(adamantane-1-carbonylamino)acetyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide

1-[2-(adamantane-1-carbonylamino)acetyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 86768111) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is 1-[2-(adamantane-1-carbonylamino)acetyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(adamantane-1-carbonylamino)acetyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
PubChem CID86768111
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name1-[2-(adamantane-1-carbonylamino)acetyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCN(C(=O)CNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1
InChIInChI=1S/C27H37N3O4/c1-34-23-4-2-3-18(12-23)16-28-25(32)22-5-7-30(8-6-22)24(31)17-29-26(33)27-13-19-9-20(14-27)11-21(10-19)15-27/h2-4,12,19-22H,5-11,13-17H2,1H3,(H,28,32)(H,29,33)
InChIKeyNBZJMJBOINMJGY-UHFFFAOYSA-N
XLogP2.88
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 46103255
N-[(3-methoxyphenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985796
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190629
N-[(3-methoxyphenyl)methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 47067999
N-[(3-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 5123401
1-(4-fluorobenzoyl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 18104565
N-[(3-methoxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 53057818
N-[(3-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 53284778
1-(furan-3-carbonyl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 35676446
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 43917846
N-[3-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide
CID 55898161
1-[(3-methoxyphenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917843

Frequently Asked Questions

What is the IUPAC name of 1-[2-(adamantane-1-carbonylamino)acetyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(adamantane-1-carbonylamino)acetyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide (CID 86768111) is 1-[2-(adamantane-1-carbonylamino)acetyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(adamantane-1-carbonylamino)acetyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(adamantane-1-carbonylamino)acetyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide is COc1cccc(CNC(=O)C2CCN(C(=O)CNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1.
What is the InChIKey of 1-[2-(adamantane-1-carbonylamino)acetyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is NBZJMJBOINMJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-34-23-4-2-3-18(12-23)16-28-25(32)22-5-7-30(8-6-22)24(31)17-29-26(33)27-13-19-9-20(14-27)11-21(10-19)15-27/h2-4,12,19-22H,5-11,13-17H2,1H3,(H,28,32)(H,29,33).
What are the key properties of 1-[2-(adamantane-1-carbonylamino)acetyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide?
1-[2-(adamantane-1-carbonylamino)acetyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 467.61 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(adamantane-1-carbonylamino)acetyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 86768111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).