(5R,7R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)adamantane-1-carboxamide

C27H31NO3 — CID 98389843

IUPAC(5R,7R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NC[C@@H]5COc6ccccc6O5)(C4)C2)C3)cc1
InChIInChI=1S/C27H31NO3/c1-18-6-8-21(9-7-18)26-11-19-10-20(12-26)14-27(13-19,17-26)25(29)28-15-22-16-30-23-4-2-3-5-24(23)31-22/h2-9,19-20,22H,10-17H2,1H3,(H,28,29)/t19-,20-,22-,26?,27?/m1/s1
InChIKeyIPRXEUPRFDMGBU-AXSYESELSA-N
MW417.55 g/mol
LogP4.79
Rot. Bonds4

About (5R,7R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)adamantane-1-carboxamide

(5R,7R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)adamantane-1-carboxamide (PubChem CID 98389843) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is (5R,7R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)adamantane-1-carboxamide
PubChem CID98389843
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name(5R,7R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NC[C@@H]5COc6ccccc6O5)(C4)C2)C3)cc1
InChIInChI=1S/C27H31NO3/c1-18-6-8-21(9-7-18)26-11-19-10-20(12-26)14-27(13-19,17-26)25(29)28-15-22-16-30-23-4-2-3-5-24(23)31-22/h2-9,19-20,22H,10-17H2,1H3,(H,28,29)/t19-,20-,22-,26?,27?/m1/s1
InChIKeyIPRXEUPRFDMGBU-AXSYESELSA-N
XLogP4.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)adamantane-1-carboxamide
CID 42908434
(5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide
CID 7758617
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 51166811
(5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide
CID 98185677
N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 119408280
N-[2-(ethylamino)-2-oxoethyl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 55368467
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate
CID 7434274
2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758631
2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758629
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 55357618
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-methylphenyl)methyl]methanamine
CID 43182095
2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 6591742

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)adamantane-1-carboxamide (CID 98389843) is (5R,7R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)adamantane-1-carboxamide is Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NC[C@@H]5COc6ccccc6O5)(C4)C2)C3)cc1.
What is the InChIKey of (5R,7R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)adamantane-1-carboxamide?
The InChIKey is IPRXEUPRFDMGBU-AXSYESELSA-N. The full InChI is InChI=1S/C27H31NO3/c1-18-6-8-21(9-7-18)26-11-19-10-20(12-26)14-27(13-19,17-26)25(29)28-15-22-16-30-23-4-2-3-5-24(23)31-22/h2-9,19-20,22H,10-17H2,1H3,(H,28,29)/t19-,20-,22-,26?,27?/m1/s1.
What are the key properties of (5R,7R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)adamantane-1-carboxamide?
(5R,7R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)adamantane-1-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 98389843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).