(5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide

C29H39NO — CID 7312500

IUPAC(5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)NCC56CC7CC(CC(C7)C5)C6)(C4)C2)C3)cc1
InChIInChI=1S/C29H39NO/c1-19-2-4-25(5-3-19)28-13-23-9-24(14-28)16-29(15-23,17-28)26(31)30-18-27-10-20-6-21(11-27)8-22(7-20)12-27/h2-5,20-24H,6-18H2,1H3,(H,30,31)/t20?,21?,22?,23-,24+,27?,28?,29?
InChIKeyJBOZESARKKAUMK-FEDQGFLZSA-N
MW417.64 g/mol
LogP6.17
Rot. Bonds4

About (5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide

(5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide (PubChem CID 7312500) has the molecular formula C29H39NO and a molecular weight of 417.64 g/mol. Its IUPAC name is (5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide
PubChem CID7312500
Molecular FormulaC29H39NO
Molecular Weight417.64 g/mol
Exact Mass417.30
IUPAC Name(5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)NCC56CC7CC(CC(C7)C5)C6)(C4)C2)C3)cc1
InChIInChI=1S/C29H39NO/c1-19-2-4-25(5-3-19)28-13-23-9-24(14-28)16-29(15-23,17-28)26(31)30-18-27-10-20-6-21(11-27)8-22(7-20)12-27/h2-5,20-24H,6-18H2,1H3,(H,30,31)/t20?,21?,22?,23-,24+,27?,28?,29?
InChIKeyJBOZESARKKAUMK-FEDQGFLZSA-N
XLogP6.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.64
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(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
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
N-[[3-(4-methylphenyl)-1-adamantyl]methyl]benzamide
CID 4160024
(5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98144224
(2S)-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 2133286
2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 6591742
N-methyl-2-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]acetamide
CID 98145472
N-[2-(3-methylimidazol-4-yl)ethyl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 166222098
(5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98115320

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide (CID 7312500) is (5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide is Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)NCC56CC7CC(CC(C7)C5)C6)(C4)C2)C3)cc1.
What is the InChIKey of (5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The InChIKey is JBOZESARKKAUMK-FEDQGFLZSA-N. The full InChI is InChI=1S/C29H39NO/c1-19-2-4-25(5-3-19)28-13-23-9-24(14-28)16-29(15-23,17-28)26(31)30-18-27-10-20-6-21(11-27)8-22(7-20)12-27/h2-5,20-24H,6-18H2,1H3,(H,30,31)/t20?,21?,22?,23-,24+,27?,28?,29?.
What are the key properties of (5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide?
(5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide has a molecular weight of 417.64 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 7312500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).