(5S,7R)-3-acetamido-N-[1-(furan-2-carbonyl)piperidin-4-yl]adamantane-1-carboxamide

C23H31N3O4 — CID 25495003

IUPAC(5S,7R)-3-acetamido-N-[1-(furan-2-carbonyl)piperidin-4-yl]adamantane-1-carboxamide
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)NC1CCN(C(=O)c4ccco4)CC1)(C3)C2
InChIInChI=1S/C23H31N3O4/c1-15(27)25-23-12-16-9-17(13-23)11-22(10-16,14-23)21(29)24-18-4-6-26(7-5-18)20(28)19-3-2-8-30-19/h2-3,8,16-18H,4-7,9-14H2,1H3,(H,24,29)(H,25,27)/t16-,17+,22?,23?
InChIKeyJNBNDTHAZARZFG-WDXRGRCHSA-N
MW413.52 g/mol
LogP2.48
Rot. Bonds4

About (5S,7R)-3-acetamido-N-[1-(furan-2-carbonyl)piperidin-4-yl]adamantane-1-carboxamide

(5S,7R)-3-acetamido-N-[1-(furan-2-carbonyl)piperidin-4-yl]adamantane-1-carboxamide (PubChem CID 25495003) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is (5S,7R)-3-acetamido-N-[1-(furan-2-carbonyl)piperidin-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-acetamido-N-[1-(furan-2-carbonyl)piperidin-4-yl]adamantane-1-carboxamide
PubChem CID25495003
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name(5S,7R)-3-acetamido-N-[1-(furan-2-carbonyl)piperidin-4-yl]adamantane-1-carboxamide
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)NC1CCN(C(=O)c4ccco4)CC1)(C3)C2
InChIInChI=1S/C23H31N3O4/c1-15(27)25-23-12-16-9-17(13-23)11-22(10-16,14-23)21(29)24-18-4-6-26(7-5-18)20(28)19-3-2-8-30-19/h2-3,8,16-18H,4-7,9-14H2,1H3,(H,24,29)(H,25,27)/t16-,17+,22?,23?
InChIKeyJNBNDTHAZARZFG-WDXRGRCHSA-N
XLogP2.48
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-(3-hydroxy-1-adamantyl)acetamide
CID 18146151
3-acetamido-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide
CID 17480900
3-acetamido-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]adamantane-1-carboxamide
CID 4842764
[(1S)-2-[[(5S,7R)-3-acetamidoadamantane-1-carbonyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 7872614
N-[1-(furan-2-carbonyl)piperidin-4-yl]-4-methylbenzamide
CID 16613592
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
CID 38910053
cis-(1S,3R)-3-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 129397980
N-[1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-3-yl]-4-hydroxyadamantane-1-carboxamide
CID 69184886
N-[1-(furan-2-carbonyl)piperidin-4-yl]-3-(4-methylphenyl)propanamide
CID 18154917
ethyl [4-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548603
2-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]benzoic acid
CID 113083174
[4-(cycloheptylamino)piperidin-1-yl]-(furan-2-yl)methanone
CID 71896264

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-acetamido-N-[1-(furan-2-carbonyl)piperidin-4-yl]adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-acetamido-N-[1-(furan-2-carbonyl)piperidin-4-yl]adamantane-1-carboxamide (CID 25495003) is (5S,7R)-3-acetamido-N-[1-(furan-2-carbonyl)piperidin-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-acetamido-N-[1-(furan-2-carbonyl)piperidin-4-yl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-acetamido-N-[1-(furan-2-carbonyl)piperidin-4-yl]adamantane-1-carboxamide is CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)NC1CCN(C(=O)c4ccco4)CC1)(C3)C2.
What is the InChIKey of (5S,7R)-3-acetamido-N-[1-(furan-2-carbonyl)piperidin-4-yl]adamantane-1-carboxamide?
The InChIKey is JNBNDTHAZARZFG-WDXRGRCHSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-15(27)25-23-12-16-9-17(13-23)11-22(10-16,14-23)21(29)24-18-4-6-26(7-5-18)20(28)19-3-2-8-30-19/h2-3,8,16-18H,4-7,9-14H2,1H3,(H,24,29)(H,25,27)/t16-,17+,22?,23?.
What are the key properties of (5S,7R)-3-acetamido-N-[1-(furan-2-carbonyl)piperidin-4-yl]adamantane-1-carboxamide?
(5S,7R)-3-acetamido-N-[1-(furan-2-carbonyl)piperidin-4-yl]adamantane-1-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-acetamido-N-[1-(furan-2-carbonyl)piperidin-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 25495003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).