(5R,7R)-3-acetamido-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)adamantane-1-carboxamide

C27H39N3O5 — CID 98393155

IUPAC(5R,7R)-3-acetamido-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)adamantane-1-carboxamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C12C[C@H]3C[C@@H](CC(NC(C)=O)(C3)C1)C2
InChIInChI=1S/C27H39N3O5/c1-4-34-23-12-22(30-6-8-33-9-7-30)24(35-5-2)11-21(23)28-25(32)26-13-19-10-20(14-26)16-27(15-19,17-26)29-18(3)31/h11-12,19-20H,4-10,13-17H2,1-3H3,(H,28,32)(H,29,31)/t19-,20-,26?,27?/m1/s1
InChIKeyMRIIYRVGDFMLHH-KDGKYOGISA-N
MW485.63 g/mol
LogP3.73
Rot. Bonds8

About (5R,7R)-3-acetamido-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)adamantane-1-carboxamide

(5R,7R)-3-acetamido-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)adamantane-1-carboxamide (PubChem CID 98393155) has the molecular formula C27H39N3O5 and a molecular weight of 485.63 g/mol. Its IUPAC name is (5R,7R)-3-acetamido-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-acetamido-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)adamantane-1-carboxamide
PubChem CID98393155
Molecular FormulaC27H39N3O5
Molecular Weight485.63 g/mol
Exact Mass485.29
IUPAC Name(5R,7R)-3-acetamido-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)adamantane-1-carboxamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C12C[C@H]3C[C@@H](CC(NC(C)=O)(C3)C1)C2
InChIInChI=1S/C27H39N3O5/c1-4-34-23-12-22(30-6-8-33-9-7-30)24(35-5-2)11-21(23)28-25(32)26-13-19-10-20(14-26)16-27(15-19,17-26)29-18(3)31/h11-12,19-20H,4-10,13-17H2,1-3H3,(H,28,32)(H,29,31)/t19-,20-,26?,27?/m1/s1
InChIKeyMRIIYRVGDFMLHH-KDGKYOGISA-N
XLogP3.73
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2,5-diethoxy-4-morpholin-4-ylanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 26717033
2-(1-adamantyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 4877971
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-methylsulfanylacetamide
CID 9079407
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-nitrocyclopropane-1-carboxamide
CID 55771739
(1R,6R)-6-[(2,5-diethoxy-4-morpholin-4-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1139568
1-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-propan-2-ylthiourea
CID 8627378
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylpropanoate
CID 7780747
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 7395843
2-[cyclohexyl(ethyl)amino]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 3447844
2-butoxy-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 3508709
ethyl 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetate
CID 7952651
(2S)-2-(azepan-1-yl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide
CID 9323693

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-acetamido-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-acetamido-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)adamantane-1-carboxamide (CID 98393155) is (5R,7R)-3-acetamido-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-acetamido-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-acetamido-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)adamantane-1-carboxamide is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C12C[C@H]3C[C@@H](CC(NC(C)=O)(C3)C1)C2.
What is the InChIKey of (5R,7R)-3-acetamido-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)adamantane-1-carboxamide?
The InChIKey is MRIIYRVGDFMLHH-KDGKYOGISA-N. The full InChI is InChI=1S/C27H39N3O5/c1-4-34-23-12-22(30-6-8-33-9-7-30)24(35-5-2)11-21(23)28-25(32)26-13-19-10-20(14-26)16-27(15-19,17-26)29-18(3)31/h11-12,19-20H,4-10,13-17H2,1-3H3,(H,28,32)(H,29,31)/t19-,20-,26?,27?/m1/s1.
What are the key properties of (5R,7R)-3-acetamido-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)adamantane-1-carboxamide?
(5R,7R)-3-acetamido-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)adamantane-1-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-acetamido-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 98393155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).